N-[2-(dimethylamino)quinolin-4-yl]-2-[(propan-2-yl)amino]acetamide; oxalic acid

• ChemBase ID: 182714
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: c1(nc2c(c(c1)NC(=O)CNC(C)C)cccc2)N(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(NCC(=O)Nc1cc(nc2c1cccc2)N(C)C)C
• InChI: InChI=1S/C16H22N4O.C2H2O4/c1-11(2)17-10-16(21)19-14-9-15(20(3)4)18-13-8-6-5-7-12(13)14;3-1(4)2(5)6/h5-9,11,17H,10H2,1-4H3,(H,18,19,21);(H,3,4)(H,5,6)
• InChIKey: WGJQXVLKJIRODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)quinolin-4-yl]-2-[(propan-2-yl)amino]acetamide; oxalic acid
• IUPAC Traditional name: N-[2-(dimethylamino)quinolin-4-yl]-2-(isopropylamino)acetamide; oxalic acid

Database IDs

• PubChem SID: 164238624
• PubChem CID: 52993264

CALCULATED PROPERTIES

• Acid pKa: 12.536246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.392719
• LogD (pH = 7.4): 1.0767511
• Log P: 2.3529458
• Molar Refractivity: 86.8861 cm^3
• Polarizability: 33.7147 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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