5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide

C26H26BrN3O5 — CID 126018317

About 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide

5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide (PubChem CID 126018317) has the molecular formula C26H26BrN3O5 and a molecular weight of 540.41 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide
• PubChem CID: 126018317
• Molecular Formula: C26H26BrN3O5
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.11
• IUPAC Name: 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2OC)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H26BrN3O5/c1-4-34-24-13-18(15-28-30-26(32)20-14-19(27)10-12-22(20)33-3)9-11-23(24)35-16-25(31)29-21-8-6-5-7-17(21)2/h5-15H,4,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15-
• InChIKey: IFGSQBYGFFXHGE-MBTHVWNTSA-N
• XLogP: 4.95
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide?

The IUPAC name of 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide (CID 126018317) is 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide.

What is the SMILES notation for 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide?

The canonical SMILES for 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide is CCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2OC)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide?

The InChIKey is IFGSQBYGFFXHGE-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H26BrN3O5/c1-4-34-24-13-18(15-28-30-26(32)20-14-19(27)10-12-22(20)33-3)9-11-23(24)35-16-25(31)29-21-8-6-5-7-17(21)2/h5-15H,4,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15-.

What are the key properties of 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide?

5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide has a molecular weight of 540.41 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide is sourced from PubChem (CID 126018317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).