2-(3,4-diethoxyphenyl)-N-{4-[(N'-hydroxycarbamimidoyl)methyl]phenyl}acetamide

• ChemBase ID: 76611
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N(c1ccc(cc1)C/C(=N/O)/N)C(=O)Cc1ccc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)CC(=O)Nc1ccc(cc1)C/C(=N/O)/N
• InChI: InChI=1S/C20H25N3O4/c1-3-26-17-10-7-15(11-18(17)27-4-2)13-20(24)22-16-8-5-14(6-9-16)12-19(21)23-25/h5-11,25H,3-4,12-13H2,1-2H3,(H2,21,23)(H,22,24)
• InChIKey: VPSDBOHDJRFVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-diethoxyphenyl)-N-{4-[(N'-hydroxycarbamimidoyl)methyl]phenyl}acetamide
• IUPAC Traditional name: 2-(3,4-diethoxyphenyl)-N-{4-[(N'-hydroxycarbamimidoyl)methyl]phenyl}acetamide
• Synonyms: N-{4-[2-Amino-2-(hydroxyimino)ethyl]phenyl}-2-(3,4-diethoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD03409121
• PubChem SID: 162041515
• PubChem CID: 9595271

CALCULATED PROPERTIES

• Acid pKa: 11.067434
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.106356
• LogD (pH = 7.4): 2.3368752
• Log P: 2.3410215
• Molar Refractivity: 105.1401 cm^3
• Polarizability: 39.761467 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant