N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 51892
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: C(/C(=N/O)/N)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: O/N=C(/CC(=O)NCCc1ccc(c(c1)OC)OC)\N
• InChI: InChI=1S/C13H19N3O4/c1-19-10-4-3-9(7-11(10)20-2)5-6-15-13(17)8-12(14)16-18/h3-4,7,18H,5-6,8H2,1-2H3,(H2,14,16)(H,15,17)
• InChIKey: DFOZKRREIUZKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• Synonyms: N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)acetamide

Database IDs

• MDL Number: MFCD00955467
• PubChem SID: 162056655
• PubChem CID: 9605882

CALCULATED PROPERTIES

• Acid pKa: 10.113051
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.021345735
• LogD (pH = 7.4): 0.041904014
• Log P: 0.043111812
• Molar Refractivity: 73.7667 cm^3
• Polarizability: 28.390232 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%