benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate

• ChemBase ID: 804703
• Molecular Formular: C27H30N2O2
• Molecular Mass: 414.5393
• Monoisotopic Mass: 414.23072821
• SMILES: N(C(=O)OCc1ccccc1)(C)C(CN1CCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C(c1ccc(cc1)c1ccccc1)CN1CCCC1)C)OCc1ccccc1
• InChI: InChI=1S/C27H30N2O2/c1-28(27(30)31-21-22-10-4-2-5-11-22)26(20-29-18-8-9-19-29)25-16-14-24(15-17-25)23-12-6-3-7-13-23/h2-7,10-17,26H,8-9,18-21H2,1H3
• InChIKey: CKHDLPVAQQRVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• IUPAC Traditional name: benzyl N-methyl-N-[1-(4-phenylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• Synonyms: (1-BIPHENYL-4-YL-2-PYRROLIDIN-1-YL-ETHYL)-METHYL-CARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 936498-13-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6781936
• LogD (pH = 7.4): 4.4139304
• Log P: 5.6167355
• Molar Refractivity: 125.4746 cm^3
• Polarizability: 50.22482 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%