ISDA: 5OTO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AQW

IUPAC Name: 2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(CNCCc3nc4ccccc4[nH]3)cc2)cc1

InChI: InChI=1S/C22H21N3/c1-2-6-18(7-3-1)19-12-10-17(11-13-19)16-23-15-14-22-24-20-8-4-5-9-21(20)25-22/h1-13,23H,14-16H2,(H,24,25)

InChI Key: LIOKAHSSRJGLQF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H23 Cl2 N3

Molecular weight: 424.366

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H23Cl2N3/c1-2-17-5-3-4-6-19(17)20-9-7-16(13-21(20)26)15-27-12-11-24-28-22-10-8-18(25)14-23(22)29-24/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)
InChIKey	InChI	1.03	ISTYBCLBNDHDNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl
SMILES	CACTVS	3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	132281896