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

C19H31IN8O — CID 111990744

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

2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide (PubChem CID 111990744) has the molecular formula C19H31IN8O and a molecular weight of 514.42 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-methylacetamide;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-methylacetamide;hydroiodide
• PubChem CID: 111990744
• Molecular Formula: C19H31IN8O
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.17
• 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-methylacetamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nnc2ccccn12)NC1CCN(CC(=O)NC)CC1.I
• InChI: InChI=1S/C19H30N8O.HI/c1-3-21-19(23-15-8-12-26(13-9-15)14-18(28)20-2)22-10-7-17-25-24-16-6-4-5-11-27(16)17;/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H,20,28)(H2,21,22,23);1H
• InChIKey: WCVJEZRPVNZGKU-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 98.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	0.66
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-methylacetamide;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-methylacetamide;hydroiodide (CID 111990744) is 2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;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-methylacetamide;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-methylacetamide;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)NC1CCN(CC(=O)NC)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-methylacetamide;hydroiodide?

The InChIKey is WCVJEZRPVNZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O.HI/c1-3-21-19(23-15-8-12-26(13-9-15)14-18(28)20-2)22-10-7-17-25-24-16-6-4-5-11-27(16)17;/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H,20,28)(H2,21,22,23);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-methylacetamide;hydroiodide?

2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide has a molecular weight of 514.42 g/mol, XLogP of 0.66, 7 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-methylacetamide;hydroiodide is sourced from PubChem (CID 111990744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).