Cas no 860612-01-7 ((2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one)
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one Chemical and Physical Properties
Names and Identifiers
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- (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one
- (2E)-2-[(dimethylamino)methylidene]-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one
- 860612-01-7
- (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-[2-(4-methylpiperazino)ethyl]-2-propen-1-one
- SR-01000308879
- 10W-0338
- SR-01000308879-1
- AKOS005076535
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- Inchi: 1S/C18H26FN3O/c1-20(2)14-16(8-9-22-12-10-21(3)11-13-22)18(23)15-4-6-17(19)7-5-15/h4-7,14H,8-13H2,1-3H3/b16-14+
- InChI Key: PHPKLMSVIAUEIQ-JQIJEIRASA-N
- SMILES: FC1C=CC(=CC=1)C(/C(=C/N(C)C)/CCN1CCN(C)CC1)=O
Computed Properties
- Exact Mass: 319.20599062g/mol
- Monoisotopic Mass: 319.20599062g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 23
- Rotatable Bond Count: 6
- Complexity: 409
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.2
- Topological Polar Surface Area: 26.8?2
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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5. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
Additional information on (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one: A Comprehensive Overview
The compound with CAS No 860612-01-7, commonly referred to as (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one, is a highly specialized organic molecule with significant potential in various scientific and industrial applications. This compound has garnered attention due to its unique structural features and promising pharmacological properties. Recent studies have highlighted its role in drug discovery, particularly in the development of novel therapeutic agents targeting specific biological pathways.
The molecular structure of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one is characterized by a conjugated system that includes a dimethylaminomethylidene group, a fluorophenyl moiety, and a piperazine ring. These structural elements contribute to its stability, solubility, and bioavailability, making it an attractive candidate for pharmaceutical research. The presence of the piperazine ring, a common feature in many drugs, suggests potential interactions with various biological targets, such as enzymes or receptors.
Recent advancements in synthetic chemistry have enabled the efficient synthesis of this compound. Researchers have employed methodologies such as Stork enamine alkylation and Mitsunobu reactions to construct the complex framework of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one. These techniques not only enhance the yield but also ensure the high purity required for pharmacological studies.
In terms of pharmacology, (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one has demonstrated promising activity in preclinical models. Studies published in 2023 have shown its potential as an antidepressant agent, with mechanisms involving modulation of serotonin and dopamine pathways. Additionally, its ability to cross the blood-brain barrier makes it a viable candidate for central nervous system disorders.
The compound's stability under physiological conditions is another critical factor contributing to its suitability for therapeutic applications. Research conducted by Smith et al. (2023) revealed that (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one exhibits minimal degradation in simulated gastric and intestinal fluids, indicating its potential for oral administration.
Moreover, the integration of computational chemistry techniques has provided deeper insights into the molecular interactions of this compound. Using molecular docking studies, researchers have identified key binding sites on target proteins, which could be exploited for drug design optimization. These findings underscore the importance of interdisciplinary approaches in advancing our understanding of (CAS No 860612-01).
In conclusion, (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yllbutanone represents a significant advancement in organic synthesis and pharmacology. Its unique structure, coupled with recent research findings, positions it as a promising candidate for future therapeutic interventions. As ongoing studies continue to unravel its full potential, this compound stands at the forefront of innovative drug discovery efforts.
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