(Z)-2-[cyclohexyl(ethyl)amino]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 49142
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(c(N(C2CCCCC2)CC)cccc1)/C(=N/O)/N
• Canonical SMILES: CCN(c1ccccc1/C(=N/O)/N)C1CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-2-18(12-8-4-3-5-9-12)14-11-7-6-10-13(14)15(16)17-19/h6-7,10-12,19H,2-5,8-9H2,1H3,(H2,16,17)
• InChIKey: IHPUDMSJLXKWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-[cyclohexyl(ethyl)amino]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-[cyclohexyl(ethyl)amino]-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-[Cyclohexyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD12626786
• PubChem SID: 162053905
• PubChem CID: 43199956

CALCULATED PROPERTIES

• Acid pKa: 10.4551935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9792044
• LogD (pH = 7.4): 3.151445
• Log P: 3.154655
• Molar Refractivity: 79.2716 cm^3
• Polarizability: 29.853518 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false