4-[chloro(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

• ChemBase ID: 172918
• Molecular Formular: C19H22ClNO2
• Molecular Mass: 331.83648
• Monoisotopic Mass: 331.13390663
• SMILES: c1(cccc(c1)C(c1ccc(cc1)C(=O)N(CC)CC)Cl)OC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C(c1cccc(c1)OC)Cl)CC
• InChI: InChI=1S/C19H22ClNO2/c1-4-21(5-2)19(22)15-11-9-14(10-12-15)18(20)16-7-6-8-17(13-16)23-3/h6-13,18H,4-5H2,1-3H3
• InChIKey: NIXSYJJSVJJTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[chloro(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
• IUPAC Traditional name: 4-[chloro(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
• Synonyms: 4-[(Chloro)(3-methoxyphenyl)methyl]-N,N-diethylbenzamide; rac 4-(3'-Methoxy-α-chlorobenzyl)-N,N-diethylbenzamide

Database IDs

• CAS Number: 186094-10-0
• PubChem SID: 164228828
• PubChem CID: 9996827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1986647
• LogD (pH = 7.4): 4.198665
• Log P: 4.198665
• Molar Refractivity: 95.0399 cm^3
• Polarizability: 36.286003 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Crystaline White Solid
• Melting Point: 72-73°C

DETAILS

Toronto Research Chemicals - M262025

An intermediate of the δ opioid receptor-selective racemic agonist BW373U86.

REFERENCES

• Calderon, S.N., et al.: J. Med. Chem., 37, 2125 (1994)