N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

C25H22BrCl2N3O3 — CID 5133389

About N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (PubChem CID 5133389) has the molecular formula C25H22BrCl2N3O3 and a molecular weight of 563.28 g/mol. Its IUPAC name is N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
• PubChem CID: 5133389
• Molecular Formula: C25H22BrCl2N3O3
• Molecular Weight: 563.28 g/mol
• Exact Mass: 561.02
• IUPAC Name: N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
• SMILES: Cc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1Cl
• InChI: InChI=1S/C25H22BrCl2N3O3/c1-16-6-8-20(13-22(16)28)30-24(32)10-11-25(33)31-29-14-18-12-19(26)7-9-23(18)34-15-17-4-2-3-5-21(17)27/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)(H,31,33)
• InChIKey: MORQUOOQLKTXTD-UHFFFAOYSA-N
• XLogP: 6.51
• 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	563.28
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

The IUPAC name of N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (CID 5133389) is N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.

What is the SMILES notation for N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

The canonical SMILES for N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is Cc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1Cl.

What is the InChIKey of N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

The InChIKey is MORQUOOQLKTXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O3/c1-16-6-8-20(13-22(16)28)30-24(32)10-11-25(33)31-29-14-18-12-19(26)7-9-23(18)34-15-17-4-2-3-5-21(17)27/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)(H,31,33).

What are the key properties of N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide has a molecular weight of 563.28 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is sourced from PubChem (CID 5133389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).