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

C26H25BrFN3O4 — CID 4309242

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

N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide (PubChem CID 4309242) has the molecular formula C26H25BrFN3O4 and a molecular weight of 542.41 g/mol. Its IUPAC name is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
• PubChem CID: 4309242
• Molecular Formula: C26H25BrFN3O4
• Molecular Weight: 542.41 g/mol
• Exact Mass: 541.10
• IUPAC Name: N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
• SMILES: COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C26H25BrFN3O4/c1-17-7-9-18(10-8-17)16-35-26-20(27)13-19(14-23(26)34-2)15-29-31-25(33)12-11-24(32)30-22-6-4-3-5-21(22)28/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: MMPQVCNDFGOYHM-UHFFFAOYSA-N
• XLogP: 5.35
• 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	542.41
LogP ≤ 5	5.35
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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?

The IUPAC name of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide (CID 4309242) is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide.

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

The canonical SMILES for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1.

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

The InChIKey is MMPQVCNDFGOYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN3O4/c1-17-7-9-18(10-8-17)16-35-26-20(27)13-19(14-23(26)34-2)15-29-31-25(33)12-11-24(32)30-22-6-4-3-5-21(22)28/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,32)(H,31,33).

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

N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide has a molecular weight of 542.41 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide is sourced from PubChem (CID 4309242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).