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

C24H23BrClN3O3 — CID 126386466

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

2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 126386466) has the molecular formula C24H23BrClN3O3 and a molecular weight of 516.82 g/mol. Its IUPAC name is 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
• PubChem CID: 126386466
• Molecular Formula: C24H23BrClN3O3
• Molecular Weight: 516.82 g/mol
• Exact Mass: 515.06
• IUPAC Name: 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CNc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H23BrClN3O3/c1-2-31-22-13-18(14-28-29-23(30)15-27-20-6-4-3-5-7-20)12-21(25)24(22)32-16-17-8-10-19(26)11-9-17/h3-14,27H,2,15-16H2,1H3,(H,29,30)/b28-14-
• InChIKey: WZOYJNVXQFELOS-MUXKCCDJSA-N
• XLogP: 5.64
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.82
LogP ≤ 5	5.64
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 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide (CID 126386466) is 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1.

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

The InChIKey is WZOYJNVXQFELOS-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H23BrClN3O3/c1-2-31-22-13-18(14-28-29-23(30)15-27-20-6-4-3-5-7-20)12-21(25)24(22)32-16-17-8-10-19(26)11-9-17/h3-14,27H,2,15-16H2,1H3,(H,29,30)/b28-14-.

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

2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 516.82 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126386466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).