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

C23H27IN6O2 — CID 111537811

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

1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111537811) has the molecular formula C23H27IN6O2 and a molecular weight of 546.41 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111537811
• Molecular Formula: C23H27IN6O2
• Molecular Weight: 546.41 g/mol
• Exact Mass: 546.12
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(=N/Cc2nnc3ccccn23)NCCc2ccco2)cc1.I
• InChI: InChI=1S/C23H26N6O2.HI/c1-30-19-9-7-18(8-10-19)11-13-24-23(25-14-12-20-5-4-16-31-20)26-17-22-28-27-21-6-2-3-15-29(21)22;/h2-10,15-16H,11-14,17H2,1H3,(H2,24,25,26);1H
• InChIKey: GKKHUTVYUNZODV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 88.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
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 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111537811) is 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is COc1ccc(CCN/C(=N/Cc2nnc3ccccn23)NCCc2ccco2)cc1.I.

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

The InChIKey is GKKHUTVYUNZODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2.HI/c1-30-19-9-7-18(8-10-19)11-13-24-23(25-14-12-20-5-4-16-31-20)26-17-22-28-27-21-6-2-3-15-29(21)22;/h2-10,15-16H,11-14,17H2,1H3,(H2,24,25,26);1H.

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

1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 546.41 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111537811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).