N-(2-ethylphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide

• ChemBase ID: 16545
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12c(NC(=O)C(N1)CC(=O)Nc1c(cccc1)CC)cccc2
• Canonical SMILES: CCc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C18H19N3O2/c1-2-12-7-3-4-8-13(12)20-17(22)11-16-18(23)21-15-10-6-5-9-14(15)19-16/h3-10,16,19H,2,11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: SADNNFHADOWWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
• IUPAC Traditional name: N-(2-ethylphenyl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
• Synonyms: N-(2-Ethyl-phenyl)-2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide

Database IDs

• MDL Number: MFCD01163329
• PubChem SID: 160979852
• PubChem CID: 2866926

CALCULATED PROPERTIES

• Acid pKa: 13.059849
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.70427
• LogD (pH = 7.4): 2.7043061
• Log P: 2.7043076
• Molar Refractivity: 93.0045 cm^3
• Polarizability: 33.69828 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false