7-[4-({2-[(2,3-dichlorophenyl)amino]ethyl}amino)butoxy]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 166216
• Molecular Formular: C21H25Cl2N3O2
• Molecular Mass: 422.3481
• Monoisotopic Mass: 421.13238242
• SMILES: c1ccc(c(c1NCCNCCCCOc1ccc2c(c1)NC(=O)CC2)Cl)Cl
• Canonical SMILES: O=C1CCc2c(N1)cc(cc2)OCCCCNCCNc1cccc(c1Cl)Cl
• InChI: InChI=1S/C21H25Cl2N3O2/c22-17-4-3-5-18(21(17)23)25-12-11-24-10-1-2-13-28-16-8-6-15-7-9-20(27)26-19(15)14-16/h3-6,8,14,24-25H,1-2,7,9-13H2,(H,26,27)
• InChIKey: JYRMMVXVCMXLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-({2-[(2,3-dichlorophenyl)amino]ethyl}amino)butoxy]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-[4-({2-[(2,3-dichlorophenyl)amino]ethyl}amino)butoxy]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: Desethylene Aripiprazole

Database IDs

• CAS Number: 1216394-63-6
• PubChem SID: 162260349
• PubChem CID: 56605109

CALCULATED PROPERTIES

• Acid pKa: 13.51219
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8498285
• LogD (pH = 7.4): 1.721765
• Log P: 4.054455
• Molar Refractivity: 116.7759 cm^3
• Polarizability: 44.08373 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D289125

Aripiprazole derivative.