N-[2-(ethylamino)ethyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 14406
• Molecular Formular: C15H20ClN3O3
• Molecular Mass: 325.7906
• Monoisotopic Mass: 325.1193192
• SMILES: c12c(n(c(=O)c(c1O)C(=O)NCCNCC)C)cccc2.Cl
• Canonical SMILES: CCNCCNC(=O)c1c(O)c2ccccc2n(c1=O)C.Cl
• InChI: InChI=1S/C15H19N3O3.ClH/c1-3-16-8-9-17-14(20)12-13(19)10-6-4-5-7-11(10)18(2)15(12)21;/h4-7,16,19H,3,8-9H2,1-2H3,(H,17,20);1H
• InChIKey: IWZPPMDXVJTQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylamino)ethyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: N-[2-(ethylamino)ethyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide hydrochloride
• Synonyms: 4-Hydroxy-1-methyl-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid (2-ethylamino-ethyl)-amide HCl

Database IDs

• MDL Number: MFCD03087837
• PubChem SID: 160977713
• PubChem CID: 56684063

CALCULATED PROPERTIES

• Acid pKa: 6.481818
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.957732
• LogD (pH = 7.4): -2.1006439
• Log P: -2.071838
• Molar Refractivity: 80.5536 cm^3
• Polarizability: 30.556227 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false