ISDA: 5OTL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AQT

IUPAC Name: ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)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: C25 H26 Cl N3 O

Molecular weight: 419.946

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 30

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H26ClN3O/c1-3-18-6-4-5-7-20(18)21-10-8-17(14-22(21)26)16-27-13-12-25-28-23-11-9-19(30-2)15-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)
InChIKey	InChI	1.03	AJVQLZOVUZQUSB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl
SMILES	CACTVS	3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)OC
SMILES	OpenEye OEToolkits	2.0.6	CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)OC

Chemical Database Mapping

Database	Reference ID
PubChem	132281895