1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C24H31IN4OS — CID 110055171

About 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110055171) has the molecular formula C24H31IN4OS and a molecular weight of 550.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 110055171
• Molecular Formula: C24H31IN4OS
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.13
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: I.c1ccc(N2CCC(N/C(=N/CCc3cccs3)NCCc3ccco3)CC2)cc1
• InChI: InChI=1S/C24H30N4OS.HI/c1-2-6-21(7-3-1)28-16-12-20(13-17-28)27-24(25-14-10-22-8-4-18-29-22)26-15-11-23-9-5-19-30-23;/h1-9,18-20H,10-17H2,(H2,25,26,27);1H
• InChIKey: SOMPQJJTCRAFET-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 52.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110055171) is 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.c1ccc(N2CCC(N/C(=N/CCc3cccs3)NCCc3ccco3)CC2)cc1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is SOMPQJJTCRAFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS.HI/c1-2-6-21(7-3-1)28-16-12-20(13-17-28)27-24(25-14-10-22-8-4-18-29-22)26-15-11-23-9-5-19-30-23;/h1-9,18-20H,10-17H2,(H2,25,26,27);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 550.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110055171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).