4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C23H19Br2N3O3 — CID 126278180

About 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126278180) has the molecular formula C23H19Br2N3O3 and a molecular weight of 545.23 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126278180
• Molecular Formula: C23H19Br2N3O3
• Molecular Weight: 545.23 g/mol
• Exact Mass: 542.98
• IUPAC Name: 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=N/NC(=O)c3ccc(Br)cc3)cc2Br)c1
• InChI: InChI=1S/C23H19Br2N3O3/c1-15-3-2-4-19(11-15)27-22(29)14-31-21-10-5-16(12-20(21)25)13-26-28-23(30)17-6-8-18(24)9-7-17/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
• InChIKey: XSJZLCNDFVXYMZ-LGJNPRDNSA-N
• XLogP: 5.30
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.23
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126278180) is 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1cccc(NC(=O)COc2ccc(/C=N/NC(=O)c3ccc(Br)cc3)cc2Br)c1.

What is the InChIKey of 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is XSJZLCNDFVXYMZ-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19Br2N3O3/c1-15-3-2-4-19(11-15)27-22(29)14-31-21-10-5-16(12-20(21)25)13-26-28-23(30)17-6-8-18(24)9-7-17/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+.

What are the key properties of 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 545.23 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126278180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).