2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 798286
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: c12n(c(nc1cc(cc2)C(=O)N(CC)CC)Cc1ccc(cc1)OCC)C[C@@H]1N(CCC1)C
• Canonical SMILES: CCOc1ccc(cc1)Cc1nc2c(n1C[C@H]1CCCN1C)ccc(c2)C(=O)N(CC)CC
• InChI: InChI=1S/C27H36N4O2/c1-5-30(6-2)27(32)21-12-15-25-24(18-21)28-26(31(25)19-22-9-8-16-29(22)4)17-20-10-13-23(14-11-20)33-7-3/h10-15,18,22H,5-9,16-17,19H2,1-4H3/t22-/m1/s1
• InChIKey: WAVFWCJMJRGYQT-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-((4-ethoxyphenyl)methyl)-n,n-diethyl-1-(((2r)-1-methyl-2-pyrrolidinyl)methyl)-1h-benzimidazole-5-carboxamide

Database IDs

• CAS Number: 474016-50-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78091276
• LogD (pH = 7.4): 2.2771034
• Log P: 4.1355386
• Molar Refractivity: 133.8389 cm^3
• Polarizability: 52.348732 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%