ISDA: 13DF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFE

IUPAC Name: 3-(2-chloroacetamido)-N-(3-methoxyphenyl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccccc1

InChI: InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)

InChI Key: ZVSKZLHKADLHSD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 Cl N2 O3

Molecular weight: 318.755

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(2-chloroacetamido)-N-(3-methoxyphenyl)benzamide
OpenEye OEToolkits	3.1.0.0	3-(2-chloranylethanoylamino)-~{N}-(3-methoxyphenyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
InChI	InChI	1.06	InChI=1S/C16H15ClN2O3/c1-22-14-7-3-6-13(9-14)19-16(21)11-4-2-5-12(8-11)18-15(20)10-17/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
InChIKey	InChI	1.06	MKTLFWOATSDRLM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
SMILES	CACTVS	3.385	COc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1)NC(=O)c2cccc(c2)NC(=O)CCl
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1)NC(=O)c2cccc(c2)NC(=O)CCl