N-[2-(ethylamino)ethyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 194469
• Molecular Formular: C16H22ClN3O5
• Molecular Mass: 371.81598
• Monoisotopic Mass: 371.1247985
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCNCC.Cl
• Canonical SMILES: CCNCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C16H21N3O5.ClH/c1-4-17-5-6-18-15(21)13-14(20)9-7-11(23-2)12(24-3)8-10(9)19-16(13)22;/h7-8,17H,4-6H2,1-3H3,(H,18,21)(H2,19,20,22);1H
• InChIKey: ZLDKKFWCHYBHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250379
• PubChem CID: 54736688

CALCULATED PROPERTIES

• Acid pKa: 6.2772174
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.0023623
• LogD (pH = 7.4): -2.2689621
• Log P: -2.2528145
• Molar Refractivity: 90.3641 cm^3
• Polarizability: 33.80173 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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