ISDA: 9Y8T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTJ

IUPAC Name: 2-{2-amino-4-[(morpholin-4-yl)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(Cn1cnc2c(CN3CCOCC3)cccc21)Nc1ccccc1

InChI: InChI=1S/C20H22N4O2/c25-19(22-17-6-2-1-3-7-17)14-24-15-21-20-16(5-4-8-18(20)24)13-23-9-11-26-12-10-23/h1-8,15H,9-14H2,(H,22,25)

InChI Key: GTOFAWOPXQRYED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 Cl3 N5 O2

Molecular weight: 468.764

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-{2-amino-4-[(morpholin-4-yl)methyl]-1H-1,3-benzimidazol-1-yl}-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-[2-azanyl-4-(morpholin-4-ylmethyl)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(CN3CCOCC3)c2nc1N
InChI	InChI	1.06	InChI=1S/C20H20Cl3N5O2/c21-13-8-14(22)19(15(23)9-13)25-17(29)11-28-16-3-1-2-12(18(16)26-20(28)24)10-27-4-6-30-7-5-27/h1-3,8-9H,4-7,10-11H2,(H2,24,26)(H,25,29)
InChIKey	InChI	1.06	SLARJIAESFJVQH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2c(CN3CCOCC3)cccc2n1CC(=O)Nc4c(Cl)cc(Cl)cc4Cl
SMILES	CACTVS	3.385	Nc1nc2c(CN3CCOCC3)cccc2n1CC(=O)Nc4c(Cl)cc(Cl)cc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c2c(c1)n(c(n2)N)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)CN4CCOCC4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c2c(c1)n(c(n2)N)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)CN4CCOCC4