2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C29H26N4O3 — CID 126108279

About 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126108279) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126108279
• Molecular Formula: C29H26N4O3
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.20
• IUPAC Name: 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=O)c1
• InChI: InChI=1S/C29H26N4O3/c1-18-7-6-10-24(13-18)30-27(34)17-32-28(35)26(31-29(32)36)16-23-14-19(2)33(20(23)3)25-12-11-21-8-4-5-9-22(21)15-25/h4-16H,17H2,1-3H3,(H,30,34)(H,31,36)/b26-16+
• InChIKey: ZIZCQKRQLNVPMX-WGOQTCKBSA-N
• XLogP: 5.09
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126108279) is 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=O)c1.

What is the InChIKey of 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is ZIZCQKRQLNVPMX-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-18-7-6-10-24(13-18)30-27(34)17-32-28(35)26(31-29(32)36)16-23-14-19(2)33(20(23)3)25-12-11-21-8-4-5-9-22(21)15-25/h4-16H,17H2,1-3H3,(H,30,34)(H,31,36)/b26-16+.

What are the key properties of 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 478.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126108279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).