1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea

• ChemBase ID: 272989
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: C(=O)(Nc1c2NCCCc2ccc1)NC1CCCCC1
• Canonical SMILES: O=C(Nc1cccc2c1NCCC2)NC1CCCCC1
• InChI: InChI=1S/C16H23N3O/c20-16(18-13-8-2-1-3-9-13)19-14-10-4-6-12-7-5-11-17-15(12)14/h4,6,10,13,17H,1-3,5,7-9,11H2,(H2,18,19,20)
• InChIKey: JXPGGTZSLHZYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea
• IUPAC Traditional name: 1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea
• Synonyms: 1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea

Database IDs

• MDL Number: MFCD09810931
• PubChem SID: 164328899
• PubChem CID: 20118378

CALCULATED PROPERTIES

• Acid pKa: 13.407382
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8363235
• LogD (pH = 7.4): 2.8573177
• Log P: 2.8575926
• Molar Refractivity: 83.613 cm^3
• Polarizability: 30.67856 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%