ISDA: 9Y8K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTR

IUPAC Name: 2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)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: C16 H13 Cl3 N4 O

Molecular weight: 383.660

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-(2-azanyl-4-methyl-benzimidazol-1-yl)-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(Cl)cc(Cl)c1NC(=O)Cn1c2cccc(C)c2nc1N
InChI	InChI	1.06	InChI=1S/C16H13Cl3N4O/c1-8-3-2-4-12-14(8)22-16(20)23(12)7-13(24)21-15-10(18)5-9(17)6-11(15)19/h2-6H,7H2,1H3,(H2,20,22)(H,21,24)
InChIKey	InChI	1.06	ZTQLJQKXRDDICG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(N)nc12
SMILES	CACTVS	3.385	Cc1cccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(N)nc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)N