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

C23H20Br2ClN3O3 — CID 126364183

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

2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 126364183) has the molecular formula C23H20Br2ClN3O3 and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 126364183
• Molecular Formula: C23H20Br2ClN3O3
• Molecular Weight: 581.69 g/mol
• Exact Mass: 578.96
• IUPAC Name: 2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C23H20Br2ClN3O3/c1-31-21-11-15(10-19(25)23(21)32-14-16-4-2-3-5-20(16)26)12-28-29-22(30)13-27-18-8-6-17(24)7-9-18/h2-12,27H,13-14H2,1H3,(H,29,30)/b28-12-
• InChIKey: VUAIENNGWLGRFJ-NVJOKUIPSA-N
• XLogP: 6.01
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	6.01
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-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (CID 126364183) is 2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is VUAIENNGWLGRFJ-NVJOKUIPSA-N. The full InChI is InChI=1S/C23H20Br2ClN3O3/c1-31-21-11-15(10-19(25)23(21)32-14-16-4-2-3-5-20(16)26)12-28-29-22(30)13-27-18-8-6-17(24)7-9-18/h2-12,27H,13-14H2,1H3,(H,29,30)/b28-12-.

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

2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 581.69 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126364183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).