N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C25H22BrN3O2 — CID 126233765

About N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 126233765) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
• PubChem CID: 126233765
• Molecular Formula: C25H22BrN3O2
• Molecular Weight: 476.37 g/mol
• Exact Mass: 475.09
• IUPAC Name: N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
• SMILES: Cc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c1
• InChI: InChI=1S/C25H22BrN3O2/c1-16-4-12-22(23(26)14-16)24-13-11-21(31-24)15-27-28-25(30)19-7-9-20(10-8-19)29-17(2)5-6-18(29)3/h4-15H,1-3H3,(H,28,30)/b27-15-
• InChIKey: PZTANACAHWGMQK-DICXZTSXSA-N
• XLogP: 6.19
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The IUPAC name of N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 126233765) is N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The canonical SMILES for N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c1.

What is the InChIKey of N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The InChIKey is PZTANACAHWGMQK-DICXZTSXSA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-16-4-12-22(23(26)14-16)24-13-11-21(31-24)15-27-28-25(30)19-7-9-20(10-8-19)29-17(2)5-6-18(29)3/h4-15H,1-3H3,(H,28,30)/b27-15-.

What are the key properties of N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 476.37 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 126233765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).