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

• ChemBase ID: 231802
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: C(=O)(C/C(=N/O)/N)NC1CCCCC1
• Canonical SMILES: O/N=C(/CC(=O)NC1CCCCC1)\N
• InChI: InChI=1S/C9H17N3O2/c10-8(12-14)6-9(13)11-7-4-2-1-3-5-7/h7,14H,1-6H2,(H2,10,12)(H,11,13)
• InChIKey: VHAFJMLWZKWAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654932
• PubChem SID: 164287712
• PubChem CID: 9639069

CALCULATED PROPERTIES

• Acid pKa: 10.5544405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12289699
• LogD (pH = 7.4): 0.14397581
• Log P: 0.14459056
• Molar Refractivity: 52.4869 cm^3
• Polarizability: 20.384132 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%