ISDA: 9Y8Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTO

IUPAC Name: 2-(2-amino-4-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,6-dichloro-4-{[(propan-2-yl)oxy]methyl}phenyl)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: C20 H22 Cl2 N4 O2

Molecular weight: 421.320

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)OCc1cc(Cl)c(NC(=O)Cn2c3cccc(C)c3nc2N)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C20H22Cl2N4O2/c1-11(2)28-10-13-7-14(21)19(15(22)8-13)24-17(27)9-26-16-6-4-5-12(3)18(16)25-20(26)23/h4-8,11H,9-10H2,1-3H3,(H2,23,25)(H,24,27)
InChIKey	InChI	1.06	OBFZFSOLWPTDGZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)OCc1cc(Cl)c(NC(=O)Cn2c(N)nc3c(C)cccc23)c(Cl)c1
SMILES	CACTVS	3.385	CC(C)OCc1cc(Cl)c(NC(=O)Cn2c(N)nc3c(C)cccc23)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)COC(C)C)Cl)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc2c1nc(n2CC(=O)Nc3c(cc(cc3Cl)COC(C)C)Cl)N