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

• ChemBase ID: 299969
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: COc1ccc(cc1OC)CCNC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: COc1cc(CCNC(=O)c2cccc(c2)[N+](=O)[O-])ccc1OC
• InChI: InChI=1S/C17H18N2O5/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-17(20)13-4-3-5-14(11-13)19(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
• InChIKey: UNBBJINVMGRWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide
• Synonyms: N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00751721
• PubChem SID: 180685500
• PubChem CID: 703900

CALCULATED PROPERTIES

• Acid pKa: 13.88746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.685338
• LogD (pH = 7.4): 2.685338
• Log P: 2.6853383
• Molar Refractivity: 89.6518 cm^3
• Polarizability: 33.373867 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%