N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280954
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(C(=O)NCC(c2cc(OC)ccc2)N(C)C)cncc1
• Canonical SMILES: COc1cccc(c1)C(N(C)C)CNC(=O)n1cncc1
• InChI: InChI=1S/C15H20N4O2/c1-18(2)14(12-5-4-6-13(9-12)21-3)10-17-15(20)19-8-7-16-11-19/h4-9,11,14H,10H2,1-3H3,(H,17,20)
• InChIKey: XSOGQRQNLVRCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]imidazole-1-carboxamide
• Synonyms: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099693
• PubChem SID: 180666485
• PubChem CID: 43327959

CALCULATED PROPERTIES

• Acid pKa: 15.296669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7398434
• LogD (pH = 7.4): 0.022712935
• Log P: 0.7099289
• Molar Refractivity: 80.6216 cm^3
• Polarizability: 31.170788 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%