N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide

C25H22Cl3N3O3 — CID 4215625

About N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide

N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide (PubChem CID 4215625) has the molecular formula C25H22Cl3N3O3 and a molecular weight of 518.83 g/mol. Its IUPAC name is N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
• PubChem CID: 4215625
• Molecular Formula: C25H22Cl3N3O3
• Molecular Weight: 518.83 g/mol
• Exact Mass: 517.07
• IUPAC Name: N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
• SMILES: CCc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H22Cl3N3O3/c1-2-16-5-3-4-6-22(16)30-24(32)13-25(33)31-29-14-18-11-19(26)9-10-23(18)34-15-17-7-8-20(27)12-21(17)28/h3-12,14H,2,13,15H2,1H3,(H,30,32)(H,31,33)
• InChIKey: RCZSBBOQORDGGQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.83
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

The IUPAC name of N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide (CID 4215625) is N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide.

What is the SMILES notation for N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

The canonical SMILES for N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide is CCc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

The InChIKey is RCZSBBOQORDGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N3O3/c1-2-16-5-3-4-6-22(16)30-24(32)13-25(33)31-29-14-18-11-19(26)9-10-23(18)34-15-17-7-8-20(27)12-21(17)28/h3-12,14H,2,13,15H2,1H3,(H,30,32)(H,31,33).

What are the key properties of N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide?

N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide has a molecular weight of 518.83 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide is sourced from PubChem (CID 4215625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).