ISDA: 13CW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFF

IUPAC Name: 3-(2-chloroacetamido)-N-(3-methylphenyl)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 O2

Molecular weight: 302.756

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1cc(ccc1)C(=O)Nc1cc(C)ccc1)CCl
InChI	InChI	1.06	InChI=1S/C16H15ClN2O2/c1-11-4-2-6-13(8-11)19-16(21)12-5-3-7-14(9-12)18-15(20)10-17/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
InChIKey	InChI	1.06	ZFBQKBIHSRDXIB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
SMILES	CACTVS	3.385	Cc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1)NC(=O)c2cccc(c2)NC(=O)CCl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1)NC(=O)c2cccc(c2)NC(=O)CCl