N-(2-hydroxyethyl)-2-[(4-methoxyphenyl)formamido]acetamide

• ChemBase ID: 40742
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: C(=O)(NCC(=O)NCCO)c1ccc(cc1)OC
• Canonical SMILES: OCCNC(=O)CNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C12H16N2O4/c1-18-10-4-2-9(3-5-10)12(17)14-8-11(16)13-6-7-15/h2-5,15H,6-8H2,1H3,(H,13,16)(H,14,17)
• InChIKey: BAPHZJBZBMQNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-[(4-methoxyphenyl)formamido]acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-[(4-methoxyphenyl)formamido]acetamide
• Synonyms: N-{2-[(2-Hydroxyethyl)amino]-2-oxoethyl}-4-methoxybenzenecarboxamide

Database IDs

• MDL Number: MFCD00140894
• PubChem SID: 162045505
• PubChem CID: 2763616

CALCULATED PROPERTIES

• Acid pKa: 14.479562
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9054944
• LogD (pH = 7.4): -0.9054944
• Log P: -0.90549433
• Molar Refractivity: 65.5921 cm^3
• Polarizability: 24.940666 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%