N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

C25H23Br2N3O4 — CID 126263280

About N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 126263280) has the molecular formula C25H23Br2N3O4 and a molecular weight of 589.28 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
• PubChem CID: 126263280
• Molecular Formula: C25H23Br2N3O4
• Molecular Weight: 589.28 g/mol
• Exact Mass: 587.01
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(C)c3)c(Br)c2)c1
• InChI: InChI=1S/C25H23Br2N3O4/c1-15-7-8-19(9-16(15)2)29-23(31)14-34-24-21(26)10-17(11-22(24)27)13-28-30-25(32)18-5-4-6-20(12-18)33-3/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+
• InChIKey: QKXLSKVLAQNOJO-XODNFHPESA-N
• XLogP: 5.62
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.28
LogP ≤ 5	5.62
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 N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (CID 126263280) is N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(C)c3)c(Br)c2)c1.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?

The InChIKey is QKXLSKVLAQNOJO-XODNFHPESA-N. The full InChI is InChI=1S/C25H23Br2N3O4/c1-15-7-8-19(9-16(15)2)29-23(31)14-34-24-21(26)10-17(11-22(24)27)13-28-30-25(32)18-5-4-6-20(12-18)33-3/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?

N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 589.28 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126263280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).