1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea

• ChemBase ID: 272953
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: C(=O)(Nc1c2c(NCCC2)ccc1)NC1CCCCC1
• Canonical SMILES: O=C(Nc1cccc2c1CCCN2)NC1CCCCC1
• InChI: InChI=1S/C16H23N3O/c20-16(18-12-6-2-1-3-7-12)19-15-10-4-9-14-13(15)8-5-11-17-14/h4,9-10,12,17H,1-3,5-8,11H2,(H2,18,19,20)
• InChIKey: NDOJFQKSTXJQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea
• IUPAC Traditional name: 1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea
• Synonyms: 1-cyclohexyl-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea

Database IDs

• MDL Number: MFCD09816886
• PubChem SID: 164328863
• PubChem CID: 20116981

CALCULATED PROPERTIES

• Acid pKa: 13.559299
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8040373
• LogD (pH = 7.4): 2.856875
• Log P: 2.8575926
• Molar Refractivity: 83.613 cm^3
• Polarizability: 30.678501 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%