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

C25H24BrClN2O3 — CID 126371504

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

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide (PubChem CID 126371504) has the molecular formula C25H24BrClN2O3 and a molecular weight of 515.84 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126371504
• Molecular Formula: C25H24BrClN2O3
• Molecular Weight: 515.84 g/mol
• Exact Mass: 514.07
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C25H24BrClN2O3/c1-16-8-9-17(2)20(10-16)13-24(30)29-28-14-18-11-21(26)25(23(12-18)31-3)32-15-19-6-4-5-7-22(19)27/h4-12,14H,13,15H2,1-3H3,(H,29,30)/b28-14+
• InChIKey: ZEZLMANASPDJQW-CCVNUDIWSA-N
• XLogP: 6.00
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.84
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide (CID 126371504) is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is ZEZLMANASPDJQW-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H24BrClN2O3/c1-16-8-9-17(2)20(10-16)13-24(30)29-28-14-18-11-21(26)25(23(12-18)31-3)32-15-19-6-4-5-7-22(19)27/h4-12,14H,13,15H2,1-3H3,(H,29,30)/b28-14+.

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

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide has a molecular weight of 515.84 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126371504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).