1-(2-methylprop-2-en-1-yl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 193783
• Molecular Formular: C23H28N2
• Molecular Mass: 332.48182
• Monoisotopic Mass: 332.22524891
• SMILES: c1(n(c2c(n1)cccc2)CC(=C)C)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1nc2c(n1CC(=C)C)cccc2)C)C
• InChI: InChI=1S/C23H28N2/c1-16(2)14-19-10-12-20(13-11-19)18(5)23-24-21-8-6-7-9-22(21)25(23)15-17(3)4/h6-13,16,18H,3,14-15H2,1-2,4-5H3
• InChIKey: MJMZQOKCULCLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylprop-2-en-1-yl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(2-methylprop-2-en-1-yl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3-benzodiazole

Database IDs

• PubChem SID: 164249693
• PubChem CID: 3760232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.323775
• LogD (pH = 7.4): 6.6414776
• Log P: 6.64776
• Molar Refractivity: 105.8388 cm^3
• Polarizability: 42.4183 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds