1-(adamantan-1-yl)-3-(2-chloropropanoyl)urea

• ChemBase ID: 244991
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: N(C(=O)NC12CC3CC(C2)CC(C1)C3)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)NC(=O)NC12CC3CC(C2)CC(C1)C3)Cl
• InChI: InChI=1S/C14H21ClN2O2/c1-8(15)12(18)16-13(19)17-14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11H,2-7H2,1H3,(H2,16,17,18,19)
• InChIKey: HMFCJXUBWSMHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-(2-chloropropanoyl)urea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-(2-chloropropanoyl)urea
• Synonyms: N-[(1-adamantylamino)carbonyl]-2-chloropropanamide

Database IDs

• MDL Number: MFCD06385032
• PubChem SID: 164300901
• PubChem CID: 4961825

CALCULATED PROPERTIES

• Acid pKa: 10.4503565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0459602
• LogD (pH = 7.4): 2.0455828
• Log P: 2.045965
• Molar Refractivity: 72.4691 cm^3
• Polarizability: 28.627815 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%