1-(adamantan-1-yl)-3-(prop-2-enoyl)urea

• ChemBase ID: 249605
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(NC(=O)C=C)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: C=CC(=O)NC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H20N2O2/c1-2-12(17)15-13(18)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h2,9-11H,1,3-8H2,(H2,15,16,17,18)
• InChIKey: GKDKFXVMKPBZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06673451
• PubChem SID: 164305515
• PubChem CID: 4962524

CALCULATED PROPERTIES

• Acid pKa: 11.853338
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6961497
• LogD (pH = 7.4): 1.6961348
• Log P: 1.69615
• Molar Refractivity: 67.8697 cm^3
• Polarizability: 26.515774 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.476

Product Information

• Purity: 95%