propyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate hydrochloride

• ChemBase ID: 191207
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: c1(c2c(nc(c1)C)ccc(c2)OC)Nc1ccc(C(=O)OCCC)cc1.Cl
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Nc1cc(C)nc2c1cc(OC)cc2.Cl
• InChI: InChI=1S/C21H22N2O3.ClH/c1-4-11-26-21(24)15-5-7-16(8-6-15)23-20-12-14(2)22-19-10-9-17(25-3)13-18(19)20;/h5-10,12-13H,4,11H2,1-3H3,(H,22,23);1H
• InChIKey: SJTMACLMHPRLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate hydrochloride
• IUPAC Traditional name: propyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate hydrochloride

Database IDs

• PubChem SID: 164247117
• PubChem CID: 18590567

CALCULATED PROPERTIES

• Acid pKa: 18.340899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6929324
• LogD (pH = 7.4): 3.7295632
• Log P: 4.4273324
• Molar Refractivity: 100.8181 cm^3
• Polarizability: 40.061527 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds