N,N-diethyl-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 25897
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(N(CC)CC)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1OC)C=O)CC
• InChI: InChI=1S/C14H19NO4/c1-4-15(5-2)14(17)10-19-12-7-6-11(9-16)8-13(12)18-3/h6-9H,4-5,10H2,1-3H3
• InChIKey: BGIJJLSDXQBYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N,N-diethyl-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N,N-Diethyl-2-(4-formyl-2-methoxyphenoxy)acetamide

Database IDs

• MDL Number: MFCD01459890
• PubChem SID: 160989204
• PubChem CID: 673707

CALCULATED PROPERTIES

• Acid pKa: 16.58735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2024144
• LogD (pH = 7.4): 1.2024144
• Log P: 1.2024144
• Molar Refractivity: 72.7658 cm^3
• Polarizability: 27.696144 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false