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

C25H22BrCl2N3O4 — CID 3984662

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

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 3984662) has the molecular formula C25H22BrCl2N3O4 and a molecular weight of 579.28 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
• PubChem CID: 3984662
• Molecular Formula: C25H22BrCl2N3O4
• Molecular Weight: 579.28 g/mol
• Exact Mass: 577.02
• IUPAC Name: N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
• SMILES: COc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1
• InChI: InChI=1S/C25H22BrCl2N3O4/c1-34-20-7-5-19(6-8-20)30-24(32)10-11-25(33)31-29-14-16-2-9-23(21(26)12-16)35-15-17-3-4-18(27)13-22(17)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)(H,31,33)
• InChIKey: YSTCQNFGEDLUEJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.28
LogP ≤ 5	6.21
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'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide?

The IUPAC name of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 3984662) is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide.

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

The canonical SMILES for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide is COc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1.

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

The InChIKey is YSTCQNFGEDLUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O4/c1-34-20-7-5-19(6-8-20)30-24(32)10-11-25(33)31-29-14-16-2-9-23(21(26)12-16)35-15-17-3-4-18(27)13-22(17)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)(H,31,33).

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

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 579.28 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 3984662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).