1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C22H32IN5O2S — CID 109420449

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 109420449) has the molecular formula C22H32IN5O2S and a molecular weight of 557.50 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109420449
• Molecular Formula: C22H32IN5O2S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCC(C)(O)c1cccs1.I
• InChI: InChI=1S/C22H31N5O2S.HI/c1-3-23-21(25-17-22(2,29)19-10-7-15-30-19)24-16-20(28)27-13-11-26(12-14-27)18-8-5-4-6-9-18;/h4-10,15,29H,3,11-14,16-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: NBKJOHYJDZNLOO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 80.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	2.48
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 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 109420449) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCC(C)(O)c1cccs1.I.

What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is NBKJOHYJDZNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S.HI/c1-3-23-21(25-17-22(2,29)19-10-7-15-30-19)24-16-20(28)27-13-11-26(12-14-27)18-8-5-4-6-9-18;/h4-10,15,29H,3,11-14,16-17H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 557.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109420449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).