1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide

C22H28IN3O2S — CID 110056897

About 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 110056897) has the molecular formula C22H28IN3O2S and a molecular weight of 525.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 110056897
• Molecular Formula: C22H28IN3O2S
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.09
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
• SMILES: CC(O)(C/N=C(/NCCc1ccccc1)NCCc1ccco1)c1cccs1.I
• InChI: InChI=1S/C22H27N3O2S.HI/c1-22(26,20-10-6-16-28-20)17-25-21(24-14-12-19-9-5-15-27-19)23-13-11-18-7-3-2-4-8-18;/h2-10,15-16,26H,11-14,17H2,1H3,(H2,23,24,25);1H
• InChIKey: YLRDDBAMMBLCOD-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 69.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide (CID 110056897) is 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide is CC(O)(C/N=C(/NCCc1ccccc1)NCCc1ccco1)c1cccs1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide?

The InChIKey is YLRDDBAMMBLCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.HI/c1-22(26,20-10-6-16-28-20)17-25-21(24-14-12-19-9-5-15-27-19)23-13-11-18-7-3-2-4-8-18;/h2-10,15-16,26H,11-14,17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 525.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110056897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).