N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C26H26BrClN2O5 — CID 126367833

About N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 126367833) has the molecular formula C26H26BrClN2O5 and a molecular weight of 561.86 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 126367833
• Molecular Formula: C26H26BrClN2O5
• Molecular Weight: 561.86 g/mol
• Exact Mass: 560.07
• IUPAC Name: N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)Cc2ccc(OC)c(OC)c2)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H26BrClN2O5/c1-4-34-24-13-19(11-21(27)26(24)35-16-17-5-8-20(28)9-6-17)15-29-30-25(31)14-18-7-10-22(32-2)23(12-18)33-3/h5-13,15H,4,14,16H2,1-3H3,(H,30,31)/b29-15+
• InChIKey: KPNVDBRSNPKHGL-WKULSOCRSA-N
• XLogP: 5.79
• TPSA: 78.38 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	561.86
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 126367833) is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(OC)c(OC)c2)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is KPNVDBRSNPKHGL-WKULSOCRSA-N. The full InChI is InChI=1S/C26H26BrClN2O5/c1-4-34-24-13-19(11-21(27)26(24)35-16-17-5-8-20(28)9-6-17)15-29-30-25(31)14-18-7-10-22(32-2)23(12-18)33-3/h5-13,15H,4,14,16H2,1-3H3,(H,30,31)/b29-15+.

What are the key properties of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 561.86 g/mol, XLogP of 5.79, 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-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 126367833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).