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

• ChemBase ID: 12919
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1ccc2c(c1)c(c(c(=O)[nH]2)C(=O)NCCNCC)O
• Canonical SMILES: CCNCCNC(=O)c1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C14H17N3O3/c1-2-15-7-8-16-13(19)11-12(18)9-5-3-4-6-10(9)17-14(11)20/h3-6,15H,2,7-8H2,1H3,(H,16,19)(H2,17,18,20)
• InChIKey: NDPWLIDXHIDCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02163712
• PubChem SID: 160976226
• PubChem CID: 54677806

CALCULATED PROPERTIES

• Acid pKa: 6.481978
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.8218987
• LogD (pH = 7.4): -1.964721
• Log P: -1.9359092
• Molar Refractivity: 77.4377 cm^3
• Polarizability: 28.720243 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false