N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide

C26H26BrN3O5 — CID 126370960

About N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide (PubChem CID 126370960) has the molecular formula C26H26BrN3O5 and a molecular weight of 540.41 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
• PubChem CID: 126370960
• Molecular Formula: C26H26BrN3O5
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.11
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)Cc2ccc(CC)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H26BrN3O5/c1-3-18-5-7-19(8-6-18)15-25(31)29-28-16-21-13-23(27)26(24(14-21)34-4-2)35-17-20-9-11-22(12-10-20)30(32)33/h5-14,16H,3-4,15,17H2,1-2H3,(H,29,31)/b28-16+
• InChIKey: ZOWISWVCWOICKN-LQKURTRISA-N
• XLogP: 5.59
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide (CID 126370960) is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide?

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(CC)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide?

The InChIKey is ZOWISWVCWOICKN-LQKURTRISA-N. The full InChI is InChI=1S/C26H26BrN3O5/c1-3-18-5-7-19(8-6-18)15-25(31)29-28-16-21-13-23(27)26(24(14-21)34-4-2)35-17-20-9-11-22(12-10-20)30(32)33/h5-14,16H,3-4,15,17H2,1-2H3,(H,29,31)/b28-16+.

What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide?

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide has a molecular weight of 540.41 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126370960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).