2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

C21H27IN6O2 — CID 111412755

About 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide

2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (PubChem CID 111412755) has the molecular formula C21H27IN6O2 and a molecular weight of 522.39 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
• PubChem CID: 111412755
• Molecular Formula: C21H27IN6O2
• Molecular Weight: 522.39 g/mol
• Exact Mass: 522.12
• IUPAC Name: 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(=O)Nc1cccnc1.I
• InChI: InChI=1S/C21H26N6O2.HI/c1-2-23-21(25-15-19(28)26-17-5-3-11-22-14-17)24-13-16-7-9-18(10-8-16)27-12-4-6-20(27)29;/h3,5,7-11,14H,2,4,6,12-13,15H2,1H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: WCSOVCONGIIPAA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 98.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?

The IUPAC name of 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide (CID 111412755) is 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCC(=O)Nc1cccnc1.I.

What is the InChIKey of 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?

The InChIKey is WCSOVCONGIIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.HI/c1-2-23-21(25-15-19(28)26-17-5-3-11-22-14-17)24-13-16-7-9-18(10-8-16)27-12-4-6-20(27)29;/h3,5,7-11,14H,2,4,6,12-13,15H2,1H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide?

2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide is sourced from PubChem (CID 111412755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).