Cas no 87233-66-7 (1-(2-ethoxyethyl)-2-(4-methylpiperazin-1-yl)-1H-benzimidazole (2E)-but-2-enedioate (2:3))
87233-66-7 structure
Product Name:1-(2-ethoxyethyl)-2-(4-methylpiperazin-1-yl)-1H-benzimidazole (2E)-but-2-enedioate (2:3)
CAS No:87233-66-7
MF:C44H60N8O14
MW:924.992411613464
CID:1867146
PubChem ID:6448424
Update Time:2025-04-21
1-(2-ethoxyethyl)-2-(4-methylpiperazin-1-yl)-1H-benzimidazole (2E)-but-2-enedioate (2:3) Chemical and Physical Properties
Names and Identifiers
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- 1-(2-ethoxyethyl)-2-(4-methylpiperazin-1-yl)-1H-benzimidazole (2E)-but-2-enedioate (2:3)
- (E)-but-2-enedioic acid,1-(2-ethoxyethyl)-2-(4-methylpiperazin-1-yl)benzimidazole
- 1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(4-methyl-1-piperazinyl)-, (E)-2-butenedioate (2:3)
- 87233-66-7
- 1-(2-Ethoxyethyl)-2-(4-methyl-1-piperazinyl)-1H-benzimidazole (E)-2-butenedioate (2:3)
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- Inchi： 1S/2C16H24N4O.3C4H4O4/c2*1-3-21-13-12-20-15-7-5-4-6-14(15)17-16(20)19-10-8-18(2)9-11-19;3*5-3(6)1-2-4(7)8/h2*4-7H,3,8-13H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
- InChI Key： OAEGDLLCNRTDSW-VQYXCCSOSA-N
- SMILES： O(CC)CCN1C2C=CC=CC=2N=C1N1CCN(C)CC1.O(CC)CCN1C2C=CC=CC=2N=C1N1CCN(C)CC1.OC(/C=C/C(=O)O)=O.OC(/C=C/C(=O)O)=O.OC(/C=C/C(=O)O)=O
Computed Properties
- Exact Mass: 924.42289862Da
- Monoisotopic Mass: 924.42289862Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 20
- Heavy Atom Count: 66
- Rotatable Bond Count: 16
- Complexity: 438
- Covalently-Bonded Unit Count: 5
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 291?2
1-(2-ethoxyethyl)-2-(4-methylpiperazin-1-yl)-1H-benzimidazole (2E)-but-2-enedioate (2:3) Related Literature
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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