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

• ChemBase ID: 190284
• Molecular Formular: C15H20ClN3O4
• Molecular Mass: 341.79
• Monoisotopic Mass: 341.11423382
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)NCCNCCO.Cl
• Canonical SMILES: OCCNCCNC(=O)c1c(O)c2ccccc2n(c1=O)C.Cl
• InChI: InChI=1S/C15H19N3O4.ClH/c1-18-11-5-3-2-4-10(11)13(20)12(15(18)22)14(21)17-7-6-16-8-9-19;/h2-5,16,19-20H,6-9H2,1H3,(H,17,21);1H
• InChIKey: XICBKSGHBHDHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-1-methyl-2-oxoquinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164246194
• PubChem CID: 54736674

CALCULATED PROPERTIES

• Acid pKa: 6.3514214
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.889381
• LogD (pH = 7.4): -3.1095247
• Log P: -3.108745
• Molar Refractivity: 82.0973 cm^3
• Polarizability: 31.203074 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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