N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide

C24H22BrCl2N3O3 — CID 126370489

About N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide (PubChem CID 126370489) has the molecular formula C24H22BrCl2N3O3 and a molecular weight of 551.27 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide
• PubChem CID: 126370489
• Molecular Formula: C24H22BrCl2N3O3
• Molecular Weight: 551.27 g/mol
• Exact Mass: 549.02
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H22BrCl2N3O3/c1-2-32-22-12-16(11-20(25)24(22)33-15-17-5-3-4-6-21(17)27)13-29-30-23(31)14-28-19-9-7-18(26)8-10-19/h3-13,28H,2,14-15H2,1H3,(H,30,31)/b29-13-
• InChIKey: RZFOENZJCGEMII-DBFSUHOCSA-N
• XLogP: 6.30
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.27
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide (CID 126370489) is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is RZFOENZJCGEMII-DBFSUHOCSA-N. The full InChI is InChI=1S/C24H22BrCl2N3O3/c1-2-32-22-12-16(11-20(25)24(22)33-15-17-5-3-4-6-21(17)27)13-29-30-23(31)14-28-19-9-7-18(26)8-10-19/h3-13,28H,2,14-15H2,1H3,(H,30,31)/b29-13-.

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

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide has a molecular weight of 551.27 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide is sourced from PubChem (CID 126370489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).