N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-oxobutanamide

• ChemBase ID: 158962
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(c(ccc(c1)CCN(C(=O)CC(=O)C)C)OC)OC
• Canonical SMILES: COc1cc(CCN(C(=O)CC(=O)C)C)ccc1OC
• InChI: InChI=1S/C15H21NO4/c1-11(17)9-15(18)16(2)8-7-12-5-6-13(19-3)14(10-12)20-4/h5-6,10H,7-9H2,1-4H3
• InChIKey: PJZKMELWTFQEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-oxobutanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-oxobutanamide
• Synonyms: N-[2-(3,4-Dimethoxyphenyl)ethyl]-N-methyl-3-oxo-butanamide; N-Acetoacetyl-N-methyl-2-(3,4-dimethoxyphenyl)ethylamine

Database IDs

• CAS Number: 887352-04-7
• PubChem SID: 162253097
• PubChem CID: 3673869

CALCULATED PROPERTIES

• Acid pKa: 11.33889
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3367089
• LogD (pH = 7.4): 1.3366596
• Log P: 1.3367096
• Molar Refractivity: 76.4485 cm^3
• Polarizability: 29.550379 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ether; Ethyl Acetate
• Apperance: Red Syrup

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%