N-benzyl-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 231872
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(C(=O)NCc1ccccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)NCc1ccccc1)\N
• InChI: InChI=1S/C10H13N3O2/c11-9(13-15)6-10(14)12-7-8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H2,11,13)(H,12,14)
• InChIKey: QOJRMUCEMSJURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC Traditional name: N-benzyl-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• Synonyms: N-Benzyl-2-(N-hydroxycarbamimidoyl)-acetamide

Database IDs

• MDL Number: MFCD04610251
• PubChem SID: 164287782
• PubChem CID: 9661061

CALCULATED PROPERTIES

• Acid pKa: 10.354308
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.048080377
• LogD (pH = 7.4): 0.06898125
• Log P: 0.06979314
• Molar Refractivity: 56.0853 cm^3
• Polarizability: 21.471079 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%