N-(benzyloxy)-N-(3-iodopropyl)acetamide

• ChemBase ID: 171693
• Molecular Formular: C12H16INO2
• Molecular Mass: 333.16541
• Monoisotopic Mass: 333.02257676
• SMILES: N(CCCI)(OCc1ccccc1)C(=O)C
• Canonical SMILES: ICCCN(C(=O)C)OCc1ccccc1
• InChI: InChI=1S/C12H16INO2/c1-11(15)14(9-5-8-13)16-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
• InChIKey: WMIJZGJNWZOKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzyloxy)-N-(3-iodopropyl)acetamide
• IUPAC Traditional name: N-(benzyloxy)-N-(3-iodopropyl)acetamide
• Synonyms: N-(3-Iodopropyl)-N-(phenylmethoxy)acetamide; N-(3-Iodopropyl)-N-(benzyloxy)acetamide

Database IDs

• CAS Number: 1003599-67-4
• PubChem SID: 164227603
• PubChem CID: 24749669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6328623
• LogD (pH = 7.4): 2.6328623
• Log P: 2.6328623
• Molar Refractivity: 72.663 cm^3
• Polarizability: 28.251255 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aceton; Dichloromethane; Ethanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - I718880

Antibiotic FR 900098 intermediate.

REFERENCES

• Perruchon, J., et al.: ChemMedChem, 3, 1232 (2008)