2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

C26H24N4O6 — CID 126236217

About 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126236217) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126236217
• Molecular Formula: C26H24N4O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O
• InChI: InChI=1S/C26H24N4O6/c1-15-10-17(16(2)30(15)18-8-9-22-23(12-18)36-14-35-22)11-20-25(32)29(26(33)28-20)13-24(31)27-19-6-4-5-7-21(19)34-3/h4-12H,13-14H2,1-3H3,(H,27,31)(H,28,33)/b20-11+
• InChIKey: ATRVLLLGXTVJTI-RGVLZGJSSA-N
• XLogP: 3.36
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126236217) is 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O.

What is the InChIKey of 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is ATRVLLLGXTVJTI-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-15-10-17(16(2)30(15)18-8-9-22-23(12-18)36-14-35-22)11-20-25(32)29(26(33)28-20)13-24(31)27-19-6-4-5-7-21(19)34-3/h4-12H,13-14H2,1-3H3,(H,27,31)(H,28,33)/b20-11+.

What are the key properties of 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 488.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126236217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).