2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-methylquinolin-4-yl)acetamide

• ChemBase ID: 181146
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(c2c(nc(c1)C)cccc2)NC(=O)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCC(=O)Nc2cc(C)nc3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H25N3O3/c1-15-12-19(17-6-4-5-7-18(17)24-15)25-22(26)14-23-11-10-16-8-9-20(27-2)21(13-16)28-3/h4-9,12-13,23H,10-11,14H2,1-3H3,(H,24,25,26)
• InChIKey: IYOVEKWORFPRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-methylquinolin-4-yl)acetamide
• IUPAC Traditional name: 2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-methylquinolin-4-yl)acetamide

Database IDs

• PubChem SID: 164237056
• PubChem CID: 6611269

CALCULATED PROPERTIES

• Acid pKa: 12.6311035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5205306
• LogD (pH = 7.4): 1.5232035
• Log P: 2.7062232
• Molar Refractivity: 109.8621 cm^3
• Polarizability: 43.36123 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds