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

• ChemBase ID: 181915
• Molecular Formular: C27H33N3O7
• Molecular Mass: 511.56682
• Monoisotopic Mass: 511.23185041
• SMILES: c1(c(c(nc2c1cccc2)CC)C)NC(=O)CN(CCc1cc(c(cc1)OC)OC)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CCN(CC(=O)Nc2c(C)c(CC)nc3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C25H31N3O3.C2H2O4/c1-6-20-17(2)25(19-9-7-8-10-21(19)26-20)27-24(29)16-28(3)14-13-18-11-12-22(30-4)23(15-18)31-5;3-1(4)2(5)6/h7-12,15H,6,13-14,16H2,1-5H3,(H,26,27,29);(H,3,4)(H,5,6)
• InChIKey: DXDOGGCAXKFBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237825
• PubChem CID: 2835365

CALCULATED PROPERTIES

• Acid pKa: 12.707003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9881485
• LogD (pH = 7.4): 4.031138
• Log P: 4.3032284
• Molar Refractivity: 124.8249 cm^3
• Polarizability: 48.81558 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds