2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide

C26H24BrN5O4 — CID 126025884

About 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 126025884) has the molecular formula C26H24BrN5O4 and a molecular weight of 550.41 g/mol. Its IUPAC name is 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126025884
• Molecular Formula: C26H24BrN5O4
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.10
• IUPAC Name: 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(Br)c2)C1=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C26H24BrN5O4/c27-18-3-1-4-21(15-18)31-10-2-5-22(31)16-23-25(34)32(26(35)29-23)17-24(33)28-19-6-8-20(9-7-19)30-11-13-36-14-12-30/h1-10,15-16H,11-14,17H2,(H,28,33)(H,29,35)/b23-16-
• InChIKey: YQAUGCYWSMRPHE-KQWNVCNZSA-N
• XLogP: 3.61
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 126025884) is 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(Br)c2)C1=O)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is YQAUGCYWSMRPHE-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H24BrN5O4/c27-18-3-1-4-21(15-18)31-10-2-5-22(31)16-23-25(34)32(26(35)29-23)17-24(33)28-19-6-8-20(9-7-19)30-11-13-36-14-12-30/h1-10,15-16H,11-14,17H2,(H,28,33)(H,29,35)/b23-16-.

What are the key properties of 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 550.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-4-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126025884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).