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

• ChemBase ID: 193571
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: c1(nc2c(n1CCOC)cccc2)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: COCCn1c(nc2c1cccc2)C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C22H28N2O/c1-16(2)15-18-9-11-19(12-10-18)17(3)22-23-20-7-5-6-8-21(20)24(22)13-14-25-4/h5-12,16-17H,13-15H2,1-4H3
• InChIKey: GERHCRLSJYCTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249481
• PubChem CID: 2941096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2936683
• LogD (pH = 7.4): 5.619645
• Log P: 5.626173
• Molar Refractivity: 103.4376 cm^3
• Polarizability: 41.34759 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds