N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide

C25H21Cl4N3O4 — CID 3914835

About N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide

N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide (PubChem CID 3914835) has the molecular formula C25H21Cl4N3O4 and a molecular weight of 569.27 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide
• PubChem CID: 3914835
• Molecular Formula: C25H21Cl4N3O4
• Molecular Weight: 569.27 g/mol
• Exact Mass: 567.03
• IUPAC Name: N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide
• SMILES: CCOc1cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H21Cl4N3O4/c1-2-35-22-10-15(6-9-21(22)36-14-16-7-8-17(26)11-19(16)28)13-30-32-24(34)12-23(33)31-20-5-3-4-18(27)25(20)29/h3-11,13H,2,12,14H2,1H3,(H,31,33)(H,32,34)
• InChIKey: ZXWAJOZNBXVACJ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.27
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide?

The IUPAC name of N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide (CID 3914835) is N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide.

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

The canonical SMILES for N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is ZXWAJOZNBXVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl4N3O4/c1-2-35-22-10-15(6-9-21(22)36-14-16-7-8-17(26)11-19(16)28)13-30-32-24(34)12-23(33)31-20-5-3-4-18(27)25(20)29/h3-11,13H,2,12,14H2,1H3,(H,31,33)(H,32,34).

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

N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide has a molecular weight of 569.27 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide is sourced from PubChem (CID 3914835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).