N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C26H25BrClN3O5 — CID 126327696

About N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126327696) has the molecular formula C26H25BrClN3O5 and a molecular weight of 574.86 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
• PubChem CID: 126327696
• Molecular Formula: C26H25BrClN3O5
• Molecular Weight: 574.86 g/mol
• Exact Mass: 573.07
• IUPAC Name: N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1OCC
• InChI: InChI=1S/C26H25BrClN3O5/c1-3-34-23-12-6-18(14-24(23)35-4-2)26(33)31-29-15-17-5-11-22(21(27)13-17)36-16-25(32)30-20-9-7-19(28)8-10-20/h5-15H,3-4,16H2,1-2H3,(H,30,32)(H,31,33)/b29-15+
• InChIKey: IGJAFOHAQAAWFV-WKULSOCRSA-N
• XLogP: 5.68
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	5.68
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 N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126327696) is N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1OCC.

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

The InChIKey is IGJAFOHAQAAWFV-WKULSOCRSA-N. The full InChI is InChI=1S/C26H25BrClN3O5/c1-3-34-23-12-6-18(14-24(23)35-4-2)26(33)31-29-15-17-5-11-22(21(27)13-17)36-16-25(32)30-20-9-7-19(28)8-10-20/h5-15H,3-4,16H2,1-2H3,(H,30,32)(H,31,33)/b29-15+.

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

N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 574.86 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126327696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).