N-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide

• ChemBase ID: 3127
• Molecular Formular: C20H20ClN3S
• Molecular Mass: 369.9109
• Monoisotopic Mass: 369.10664634
• SMILES: s1cccc1C(=N)Nc1ccc(cc1)CCNCc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)CNCCc1ccc(cc1)NC(=N)c1cccs1
• InChI: InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
• InChIKey: ZZVGLDBDDYESAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide
• IUPAC Traditional name: C20H20ClN3S
• Synonyms: N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine

Database IDs

• PubChem SID: 46507267; 160966571
• PubChem CID: 449021

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1419418
• LogD (pH = 7.4): 2.8468568
• Log P: 5.166201
• Molar Refractivity: 118.3738 cm^3
• Polarizability: 40.699657 Å^3
• Polar Surface Area: 47.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.48
• LOG S: -5.35
• Solubility (Water): 1.67e-03 g/l

DETAILS

DrugBank - DB03449

Drug information: experimental