N-[2-(diethylamino)-2-phenylethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280938
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(C(=O)NCC(N(CC)CC)c2ccccc2)cncc1
• Canonical SMILES: CCN(C(c1ccccc1)CNC(=O)n1cncc1)CC
• InChI: InChI=1S/C16H22N4O/c1-3-19(4-2)15(14-8-6-5-7-9-14)12-18-16(21)20-11-10-17-13-20/h5-11,13,15H,3-4,12H2,1-2H3,(H,18,21)
• InChIKey: SHFDZRNXYGWTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)-2-phenylethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(diethylamino)-2-phenylethyl]imidazole-1-carboxamide
• Synonyms: N-[2-(diethylamino)-2-phenylethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099676
• PubChem SID: 180666469
• PubChem CID: 43145403

CALCULATED PROPERTIES

• Acid pKa: 15.296664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5056845
• LogD (pH = 7.4): 0.17077065
• Log P: 1.5812161
• Molar Refractivity: 83.6556 cm^3
• Polarizability: 32.335636 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%