3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

C20H32IN7O — CID 111993492

About 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (PubChem CID 111993492) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
• PubChem CID: 111993492
• Molecular Formula: C20H32IN7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCc1nnc2ccccn12)NC1CCCC(C(=O)NC(C)C)C1.I
• InChI: InChI=1S/C20H31N7O.HI/c1-14(2)23-19(28)15-7-6-8-16(13-15)24-20(21-3)22-11-10-18-26-25-17-9-4-5-12-27(17)18;/h4-5,9,12,14-16H,6-8,10-11,13H2,1-3H3,(H,23,28)(H2,21,22,24);1H
• InChIKey: AGPGJQXRUYVXBK-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 95.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?

The IUPAC name of 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (CID 111993492) is 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.

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

The canonical SMILES for 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is C/N=C(\NCCc1nnc2ccccn12)NC1CCCC(C(=O)NC(C)C)C1.I.

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

The InChIKey is AGPGJQXRUYVXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-14(2)23-19(28)15-7-6-8-16(13-15)24-20(21-3)22-11-10-18-26-25-17-9-4-5-12-27(17)18;/h4-5,9,12,14-16H,6-8,10-11,13H2,1-3H3,(H,23,28)(H2,21,22,24);1H.

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

3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111993492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).