ISDA: 27GZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MHI

IUPAC Name: 1-[(4-butylphenyl)methyl]-2-methyl-benzimidazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2cnc3ccccc32)cc1

InChI: InChI=1S/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2

InChI Key: MNEIJGDSFRHGMS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H22 N2

Molecular weight: 278.391

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(4-butylphenyl)methyl]-2-methyl-benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H22N2/c1-3-4-7-16-10-12-17(13-11-16)14-21-15(2)20-18-8-5-6-9-19(18)21/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKey	InChI	1.06	WNDBITIBGVWYQD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1ccc(Cn2c(C)nc3ccccc23)cc1
SMILES	CACTVS	3.385	CCCCc1ccc(Cn2c(C)nc3ccccc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCc1ccc(cc1)Cn2c(nc3c2cccc3)C
SMILES	OpenEye OEToolkits	2.0.7	CCCCc1ccc(cc1)Cn2c(nc3c2cccc3)C