N-{2-[butyl(methyl)amino]ethyl}-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 194107
• Molecular Formular: C19H28ClN3O5
• Molecular Mass: 413.89572
• Monoisotopic Mass: 413.17174869
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN(CCCC)C.Cl
• Canonical SMILES: CCCCN(CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC)C.Cl
• InChI: InChI=1S/C19H27N3O5.ClH/c1-5-6-8-22(2)9-7-20-18(24)16-17(23)12-10-14(26-3)15(27-4)11-13(12)21-19(16)25;/h10-11H,5-9H2,1-4H3,(H,20,24)(H2,21,23,25);1H
• InChIKey: BLARCMGWJKLPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[butyl(methyl)amino]ethyl}-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: N-{2-[butyl(methyl)amino]ethyl}-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164250017
• PubChem CID: 54736683

CALCULATED PROPERTIES

• Acid pKa: 6.2704415
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8471081
• LogD (pH = 7.4): -1.1141981
• Log P: -1.1189648
• Molar Refractivity: 104.7838 cm^3
• Polarizability: 39.30055 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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