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

• ChemBase ID: 193823
• Molecular Formular: C22H28N2
• Molecular Mass: 320.47112
• Monoisotopic Mass: 320.22524891
• SMILES: c1(nc2c(n1C(C)C)cccc2)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1nc2c(n1C(C)C)cccc2)C)C
• InChI: InChI=1S/C22H28N2/c1-15(2)14-18-10-12-19(13-11-18)17(5)22-23-20-8-6-7-9-21(20)24(22)16(3)4/h6-13,15-17H,14H2,1-5H3
• InChIKey: PJVYLQYZZVQDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249733
• PubChem CID: 3718493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1168947
• LogD (pH = 7.4): 6.4400873
• Log P: 6.446532
• Molar Refractivity: 101.5615 cm^3
• Polarizability: 40.71432 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds