N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide

C25H23Cl2N3O4 — CID 5125642

About N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide

N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 5125642) has the molecular formula C25H23Cl2N3O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
• PubChem CID: 5125642
• Molecular Formula: C25H23Cl2N3O4
• Molecular Weight: 500.38 g/mol
• Exact Mass: 499.11
• IUPAC Name: N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
• SMILES: COc1ccc(NC(=O)CCC(=O)NN=Cc2ccccc2OCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H23Cl2N3O4/c1-33-20-9-7-19(8-10-20)29-24(31)12-13-25(32)30-28-15-18-4-2-3-5-23(18)34-16-17-6-11-21(26)22(27)14-17/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32)
• InChIKey: YGRPHBGBGPXMAC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	5.45
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 N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide?

The IUPAC name of N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 5125642) is N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide.

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

The canonical SMILES for N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide is COc1ccc(NC(=O)CCC(=O)NN=Cc2ccccc2OCc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is YGRPHBGBGPXMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4/c1-33-20-9-7-19(8-10-20)29-24(31)12-13-25(32)30-28-15-18-4-2-3-5-23(18)34-16-17-6-11-21(26)22(27)14-17/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)(H,30,32).

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

N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 500.38 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 5125642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).