(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-hydroxyimino)propanamide

• ChemBase ID: 221421
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=N\O)(/C(=O)NCCc1cc(c(cc1)OC)OC)\C
• Canonical SMILES: O/N=C(/C(=O)NCCc1ccc(c(c1)OC)OC)\C
• InChI: InChI=1S/C13H18N2O4/c1-9(15-17)13(16)14-7-6-10-4-5-11(18-2)12(8-10)19-3/h4-5,8,17H,6-7H2,1-3H3,(H,14,16)/b15-9+
• InChIKey: ONPSGXJDIUUWTG-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-hydroxyimino)propanamide
• IUPAC Traditional name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-hydroxyimino)propanamide

Database IDs

• PubChem SID: 164277331
• PubChem CID: 17714889

CALCULATED PROPERTIES

• Acid pKa: 7.734854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1873628
• LogD (pH = 7.4): 1.0256108
• Log P: 1.189879
• Molar Refractivity: 70.8243 cm^3
• Polarizability: 27.23611 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds