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

C24H21Cl2N3O3 — CID 126272223

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

4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126272223) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126272223
• Molecular Formula: C24H21Cl2N3O3
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.10
• IUPAC Name: 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C24H21Cl2N3O3/c1-15-3-9-21(16(2)11-15)28-23(30)14-32-22-10-8-20(26)12-18(22)13-27-29-24(31)17-4-6-19(25)7-5-17/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+
• InChIKey: JJNMPENQXQDCRC-UVHMKAGCSA-N
• XLogP: 5.39
• 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	470.36
LogP ≤ 5	5.39
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 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126272223) is 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(Cl)cc2)c(C)c1.

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

The InChIKey is JJNMPENQXQDCRC-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-15-3-9-21(16(2)11-15)28-23(30)14-32-22-10-8-20(26)12-18(22)13-27-29-24(31)17-4-6-19(25)7-5-17/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+.

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

4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 470.36 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126272223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).