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

C23H34IN5O2S — CID 109420195

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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109420195) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109420195
• Molecular Formula: C23H34IN5O2S
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.15
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCCC(=O)N1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C23H33N5O2S.HI/c1-3-24-22(26-18-23(2,30)20-10-7-17-31-20)25-12-11-21(29)28-15-13-27(14-16-28)19-8-5-4-6-9-19;/h4-10,17,30H,3,11-16,18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: FVFDKSBJXUVUMP-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 80.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	2.87
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-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109420195) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

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

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

The InChIKey is FVFDKSBJXUVUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-3-24-22(26-18-23(2,30)20-10-7-17-31-20)25-12-11-21(29)28-15-13-27(14-16-28)19-8-5-4-6-9-19;/h4-10,17,30H,3,11-16,18H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109420195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).