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2D Structure
Also known as: 1313020-26-6, Isopropyl 4-(5-amino-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate, 1h-benzimidazole-2-butanoic acid, 5-amino-1-methyl-, 1-methylethyl ester, Schembl2016350, Wnnxawpaxnzyef-uhfffaoysa-n, Akos032961211
Molecular Formula
C15H21N3O2
Molecular Weight
275.35  g/mol
InChI Key
WNNXAWPAXNZYEF-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl 4-(5-amino-1-methylbenzimidazol-2-yl)butanoate
2.1.2 InChI
InChI=1S/C15H21N3O2/c1-10(2)20-15(19)6-4-5-14-17-12-9-11(16)7-8-13(12)18(14)3/h7-10H,4-6,16H2,1-3H3
2.1.3 InChI Key
WNNXAWPAXNZYEF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)OC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1313020-26-6

2. Isopropyl 4-(5-amino-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

3. 1h-benzimidazole-2-butanoic Acid, 5-amino-1-methyl-, 1-methylethyl Ester

4. Schembl2016350

5. Wnnxawpaxnzyef-uhfffaoysa-n

6. Akos032961211

2.3 Create Date
2011-08-01
3 Chemical and Physical Properties
Molecular Weight 275.35 g/mol
Molecular Formula C15H21N3O2
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area70.1
Heavy Atom Count20
Formal Charge0
Complexity335
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1