1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H29IN6O — CID 111860205

About 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111860205) has the molecular formula C21H29IN6O and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111860205
• Molecular Formula: C21H29IN6O
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\Cc2nnc3ccccn23)NCC2CCCCC2)c1
• InChI: InChI=1S/C21H28N6O.HI/c1-2-7-17(8-3-1)15-23-21(22-12-11-18-9-6-14-28-18)24-16-20-26-25-19-10-4-5-13-27(19)20;/h4-6,9-10,13-14,17H,1-3,7-8,11-12,15-16H2,(H2,22,23,24);1H
• InChIKey: WMCMUQMBXRJZII-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 79.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
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 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111860205) is 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\Cc2nnc3ccccn23)NCC2CCCCC2)c1.

What is the InChIKey of 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is WMCMUQMBXRJZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.HI/c1-2-7-17(8-3-1)15-23-21(22-12-11-18-9-6-14-28-18)24-16-20-26-25-19-10-4-5-13-27(19)20;/h4-6,9-10,13-14,17H,1-3,7-8,11-12,15-16H2,(H2,22,23,24);1H.

What are the key properties of 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111860205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).