ISDA: 9QY6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JB5

IUPAC Name: ~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3-piperidin-4-yl-propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCC1CCNCC1)Nc1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C20H24N2O2/c23-20(11-6-16-12-14-21-15-13-16)22-17-7-9-19(10-8-17)24-18-4-2-1-3-5-18/h1-5,7-10,16,21H,6,11-15H2,(H,22,23)

InChI Key: STJJPXVAUARCFZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H22 Cl2 N2 O2

Molecular weight: 393.307

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3-piperidin-4-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22Cl2N2O2/c21-15-2-5-17(6-3-15)26-19-7-4-16(13-18(19)22)24-20(25)8-1-14-9-11-23-12-10-14/h2-7,13-14,23H,1,8-12H2,(H,24,25)
InChIKey	InChI	1.06	HFXGBYAJGRFNDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(Oc2ccc(NC(=O)CCC3CCNCC3)cc2Cl)cc1
SMILES	CACTVS	3.385	Clc1ccc(Oc2ccc(NC(=O)CCC3CCNCC3)cc2Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Oc2ccc(cc2Cl)NC(=O)CCC3CCNCC3)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Oc2ccc(cc2Cl)NC(=O)CCC3CCNCC3)Cl