N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C27H27N5O6 — CID 126251409

About N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 126251409) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 126251409
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O
• InChI: InChI=1S/C27H27N5O6/c1-5-18-8-6-7-9-21(18)28-25(33)15-30-26(34)22(29-27(30)35)13-19-12-16(2)31(17(19)3)23-14-20(32(36)37)10-11-24(23)38-4/h6-14H,5,15H2,1-4H3,(H,28,33)(H,29,35)/b22-13+
• InChIKey: PJPLYQJYOSXUPI-LPYMAVHISA-N
• XLogP: 4.10
• TPSA: 135.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.10
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 126251409) is N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O.

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

The InChIKey is PJPLYQJYOSXUPI-LPYMAVHISA-N. The full InChI is InChI=1S/C27H27N5O6/c1-5-18-8-6-7-9-21(18)28-25(33)15-30-26(34)22(29-27(30)35)13-19-12-16(2)31(17(19)3)23-14-20(32(36)37)10-11-24(23)38-4/h6-14H,5,15H2,1-4H3,(H,28,33)(H,29,35)/b22-13+.

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

N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 517.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-2-[(4E)-4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 126251409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).