ISDA: 27GY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MHH

IUPAC Name: 2-methyl-1-[(4-propoxyphenyl)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: C18 H20 N2 O

Molecular weight: 280.364

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H20N2O/c1-3-12-21-16-10-8-15(9-11-16)13-20-14(2)19-17-6-4-5-7-18(17)20/h4-11H,3,12-13H2,1-2H3
InChIKey	InChI	1.06	LPTDSAYBPNFSLB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOc1ccc(Cn2c(C)nc3ccccc23)cc1
SMILES	CACTVS	3.385	CCCOc1ccc(Cn2c(C)nc3ccccc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCOc1ccc(cc1)Cn2c(nc3c2cccc3)C
SMILES	OpenEye OEToolkits	2.0.7	CCCOc1ccc(cc1)Cn2c(nc3c2cccc3)C

Chemical Database Mapping

Database	Reference ID
PubChem	4754714