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

C25H24BrN3O5 — CID 126370395

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

N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide (PubChem CID 126370395) has the molecular formula C25H24BrN3O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126370395
• Molecular Formula: C25H24BrN3O5
• Molecular Weight: 526.39 g/mol
• Exact Mass: 525.09
• IUPAC Name: N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H24BrN3O5/c1-16-4-5-17(2)20(10-16)13-24(30)28-27-14-19-11-22(26)25(23(12-19)33-3)34-15-18-6-8-21(9-7-18)29(31)32/h4-12,14H,13,15H2,1-3H3,(H,28,30)/b27-14+
• InChIKey: RMNNSTUFDYAHIQ-MZJWZYIUSA-N
• XLogP: 5.25
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	5.25
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-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide?

The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide (CID 126370395) is N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RMNNSTUFDYAHIQ-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H24BrN3O5/c1-16-4-5-17(2)20(10-16)13-24(30)28-27-14-19-11-22(26)25(23(12-19)33-3)34-15-18-6-8-21(9-7-18)29(31)32/h4-12,14H,13,15H2,1-3H3,(H,28,30)/b27-14+.

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

N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide has a molecular weight of 526.39 g/mol, XLogP of 5.25, 9 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-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126370395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).