N-[1-(adamantan-1-yl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280962
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: n1(C(=O)NC(C23CC4CC(C2)CC(C3)C4)C)cncc1
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)NC(=O)n1cncc1
• InChI: InChI=1S/C16H23N3O/c1-11(18-15(20)19-3-2-17-10-19)16-7-12-4-13(8-16)6-14(5-12)9-16/h2-3,10-14H,4-9H2,1H3,(H,18,20)
• InChIKey: YOKBRRRRRKGVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(adamantan-1-yl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[1-(adamantan-1-yl)ethyl]imidazole-1-carboxamide
• Synonyms: N-[1-(1-adamantyl)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099703
• PubChem SID: 180666493
• PubChem CID: 43327958

CALCULATED PROPERTIES

• Acid pKa: 15.421671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9066023
• LogD (pH = 7.4): 1.9071728
• Log P: 1.9071801
• Molar Refractivity: 76.4598 cm^3
• Polarizability: 30.08085 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.084

Product Information

• Purity: 95%