2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

C21H35IN8O — CID 111990776

About 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (PubChem CID 111990776) has the molecular formula C21H35IN8O and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
• PubChem CID: 111990776
• Molecular Formula: C21H35IN8O
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
• SMILES: CCCNC(=O)CN1CCC(N/C(=N/CCc2nnc3ccccn23)NCC)CC1.I
• InChI: InChI=1S/C21H34N8O.HI/c1-3-11-23-20(30)16-28-14-9-17(10-15-28)25-21(22-4-2)24-12-8-19-27-26-18-7-5-6-13-29(18)19;/h5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H,23,30)(H2,22,24,25);1H
• InChIKey: YQSVOOSGLTZAGO-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 98.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

The IUPAC name of 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (CID 111990776) is 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

What is the SMILES notation for 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

The canonical SMILES for 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/CCc2nnc3ccccn23)NCC)CC1.I.

What is the InChIKey of 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

The InChIKey is YQSVOOSGLTZAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O.HI/c1-3-11-23-20(30)16-28-14-9-17(10-15-28)25-21(22-4-2)24-12-8-19-27-26-18-7-5-6-13-29(18)19;/h5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H,23,30)(H2,22,24,25);1H.

What are the key properties of 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111990776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).