N-(diphenylmethyl)-2-(methylamino)acetamide; oxalic acid

• ChemBase ID: 13960
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: C(c1ccccc1)(c1ccccc1)NC(=O)CNC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H18N2O.C2H2O4/c1-17-12-15(19)18-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;3-1(4)2(5)6/h2-11,16-17H,12H2,1H3,(H,18,19);(H,3,4)(H,5,6)
• InChIKey: YEIDJRHVUZXRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diphenylmethyl)-2-(methylamino)acetamide; oxalic acid
• IUPAC Traditional name: N-(diphenylmethyl)-2-(methylamino)acetamide; oxalic acid
• Synonyms: N-Benzhydryl-2-methylamino-acetamide oxalate

Database IDs

• MDL Number: MFCD06799774
• PubChem SID: 160977267
• PubChem CID: 45074862

CALCULATED PROPERTIES

• Acid pKa: 13.333676
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7600333
• LogD (pH = 7.4): 0.79704124
• Log P: 2.2105515
• Molar Refractivity: 76.3923 cm^3
• Polarizability: 30.046682 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false