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

C25H23BrN4O6 — CID 126268728

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

N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126268728) has the molecular formula C25H23BrN4O6 and a molecular weight of 555.39 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
• PubChem CID: 126268728
• Molecular Formula: C25H23BrN4O6
• Molecular Weight: 555.39 g/mol
• Exact Mass: 554.08
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C25H23BrN4O6/c1-3-35-22-12-17(14-27-29-25(32)18-7-5-9-20(13-18)30(33)34)11-21(26)24(22)36-15-23(31)28-19-8-4-6-16(2)10-19/h4-14H,3,15H2,1-2H3,(H,28,31)(H,29,32)/b27-14+
• InChIKey: IVGVDEOSQWTIGI-MZJWZYIUSA-N
• XLogP: 4.85
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 126268728) is N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is IVGVDEOSQWTIGI-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H23BrN4O6/c1-3-35-22-12-17(14-27-29-25(32)18-7-5-9-20(13-18)30(33)34)11-21(26)24(22)36-15-23(31)28-19-8-4-6-16(2)10-19/h4-14H,3,15H2,1-2H3,(H,28,31)(H,29,32)/b27-14+.

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

N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 555.39 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126268728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).