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

C25H24ClN3O3 — CID 126261404

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

N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126261404) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
• PubChem CID: 126261404
• Molecular Formula: C25H24ClN3O3
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C25H24ClN3O3/c1-16-4-7-19(8-5-16)25(31)29-27-14-20-13-21(26)9-11-23(20)32-15-24(30)28-22-10-6-17(2)18(3)12-22/h4-14H,15H2,1-3H3,(H,28,30)(H,29,31)/b27-14+
• InChIKey: HLAOHZWKTNRMMI-MZJWZYIUSA-N
• XLogP: 5.05
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	5.05
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 N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?

The IUPAC name of N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (CID 126261404) is N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.

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

The canonical SMILES for N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)c(C)c2)cc1.

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

The InChIKey is HLAOHZWKTNRMMI-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-16-4-7-19(8-5-16)25(31)29-27-14-20-13-21(26)9-11-23(20)32-15-24(30)28-22-10-6-17(2)18(3)12-22/h4-14H,15H2,1-3H3,(H,28,30)(H,29,31)/b27-14+.

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

N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 449.94 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126261404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).