ISDA: 9W97

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVN

IUPAC Name: 2,4-bis(chloranyl)-~{N}-[1-(phenylmethyl)piperidin-4-yl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1

InChI: InChI=1S/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-11-13-21(14-12-18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)

InChI Key: LDGORKJXEGHFBK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H20 Cl2 N2 O

Molecular weight: 363.281

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,4-bis(chloranyl)-~{N}-[1-(phenylmethyl)piperidin-4-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20Cl2N2O/c20-15-6-7-17(18(21)12-15)19(24)22-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,22,24)
InChIKey	InChI	1.06	OIDACLQVAGIDMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(C(=O)NC2CCN(CC2)Cc3ccccc3)c(Cl)c1
SMILES	CACTVS	3.385	Clc1ccc(C(=O)NC2CCN(CC2)Cc3ccccc3)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3Cl)Cl

Chemical Database Mapping