N-(2,3-dimethylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 252111
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)C/C(=N/O)/N
• Canonical SMILES: Cc1c(NC(=O)C/C(=N/O)/N)cccc1C
• InChI: InChI=1S/C11H15N3O2/c1-7-4-3-5-9(8(7)2)13-11(15)6-10(12)14-16/h3-5,16H,6H2,1-2H3,(H2,12,14)(H,13,15)
• InChIKey: DWAXJXOWWUCHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• Synonyms: (3Z)-3-amino-N-(2,3-dimethylphenyl)-3-(hydroxyimino)propanamide

Database IDs

• MDL Number: MFCD07852045
• PubChem SID: 164308021
• PubChem CID: 9754398

CALCULATED PROPERTIES

• Acid pKa: 10.437557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3684037
• LogD (pH = 7.4): 1.3890171
• Log P: 1.3897313
• Molar Refractivity: 63.1135 cm^3
• Polarizability: 23.147913 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%