N,N-diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide

• ChemBase ID: 172978
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c1c(cc(cc1)C(c1ccc(cc1)C(=O)N(CC)CC)O)OC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C(c1cccc(c1)OC)O)CC
• InChI: InChI=1S/C19H23NO3/c1-4-20(5-2)19(22)15-11-9-14(10-12-15)18(21)16-7-6-8-17(13-16)23-3/h6-13,18,21H,4-5H2,1-3H3
• InChIKey: OLCRRCZCYBBWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide
• IUPAC Traditional name: N,N-diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide
• Synonyms: N,N-Diethyl-4-[hydroxy(3-methoxyphenyl)methyl]benzamide; rac-4-(3'-Methoxy-α-hydroxybenzyl)-N,N-diethylbenzamide

Database IDs

• CAS Number: 186094-06-4
• PubChem SID: 164228888
• PubChem CID: 10448292

CALCULATED PROPERTIES

• Acid pKa: 13.60081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8440728
• LogD (pH = 7.4): 2.844073
• Log P: 2.8440733
• Molar Refractivity: 91.9889 cm^3
• Polarizability: 35.084175 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 80-82°C