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

C24H21BrCl2N2O3 — CID 4548151

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

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide (PubChem CID 4548151) has the molecular formula C24H21BrCl2N2O3 and a molecular weight of 536.25 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
• PubChem CID: 4548151
• Molecular Formula: C24H21BrCl2N2O3
• Molecular Weight: 536.25 g/mol
• Exact Mass: 534.01
• IUPAC Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(C=NNC(=O)Cc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H21BrCl2N2O3/c1-2-31-22-12-17(14-28-29-23(30)13-16-7-9-19(26)10-8-16)11-20(25)24(22)32-15-18-5-3-4-6-21(18)27/h3-12,14H,2,13,15H2,1H3,(H,29,30)
• InChIKey: XVEFHUYPHQWOEM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.25
LogP ≤ 5	6.43
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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide?

The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide (CID 4548151) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide.

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

The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide is CCOc1cc(C=NNC(=O)Cc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is XVEFHUYPHQWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O3/c1-2-31-22-12-17(14-28-29-23(30)13-16-7-9-19(26)10-8-16)11-20(25)24(22)32-15-18-5-3-4-6-21(18)27/h3-12,14H,2,13,15H2,1H3,(H,29,30).

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

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide has a molecular weight of 536.25 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 4548151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).