2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide

C24H22Cl3N3O3 — CID 126367959

About 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide

2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 126367959) has the molecular formula C24H22Cl3N3O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
• PubChem CID: 126367959
• Molecular Formula: C24H22Cl3N3O3
• Molecular Weight: 506.82 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CNc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H22Cl3N3O3/c1-2-32-23-11-16(3-10-22(23)33-15-17-4-5-19(26)12-21(17)27)13-29-30-24(31)14-28-20-8-6-18(25)7-9-20/h3-13,28H,2,14-15H2,1H3,(H,30,31)/b29-13-
• InChIKey: KYJHHGBBOHPIQT-DBFSUHOCSA-N
• XLogP: 6.19
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	6.19
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 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (CID 126367959) is 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?

The InChIKey is KYJHHGBBOHPIQT-DBFSUHOCSA-N. The full InChI is InChI=1S/C24H22Cl3N3O3/c1-2-32-23-11-16(3-10-22(23)33-15-17-4-5-19(26)12-21(17)27)13-29-30-24(31)14-28-20-8-6-18(25)7-9-20/h3-13,28H,2,14-15H2,1H3,(H,30,31)/b29-13-.

What are the key properties of 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?

2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 506.82 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126367959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).