ISDA: 9Y8R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTP

IUPAC Name: 2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-[2-chloro-4-(hydroxymethyl)-3-methylphenyl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cnc2ccccc21)Nc1ccccc1

InChI: InChI=1S/C15H13N3O/c19-15(17-12-6-2-1-3-7-12)10-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)

InChI Key: HJQZRAGTTPWSNO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 Cl N4 O2

Molecular weight: 358.822

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-[2-chloro-4-(hydroxymethyl)-3-methylphenyl]acetamide
OpenEye OEToolkits	3.1.0.0	2-(2-azanyl-4-methyl-benzimidazol-1-yl)-~{N}-[2-chloranyl-4-(hydroxymethyl)-3-methyl-phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCc1ccc(NC(=O)Cn2c3cccc(C)c3nc2N)c(Cl)c1C
InChI	InChI	1.06	InChI=1S/C18H19ClN4O2/c1-10-4-3-5-14-17(10)22-18(20)23(14)8-15(25)21-13-7-6-12(9-24)11(2)16(13)19/h3-7,24H,8-9H2,1-2H3,(H2,20,22)(H,21,25)
InChIKey	InChI	1.06	WZBFDNDCYOKYSB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc2n(CC(=O)Nc3ccc(CO)c(C)c3Cl)c(N)nc12
SMILES	CACTVS	3.385	Cc1cccc2n(CC(=O)Nc3ccc(CO)c(C)c3Cl)c(N)nc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3ccc(c(c3Cl)C)CO)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3ccc(c(c3Cl)C)CO)N