1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide

C22H27IN4OS — CID 109419205

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109419205) has the molecular formula C22H27IN4OS and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 109419205
• Molecular Formula: C22H27IN4OS
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.10
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(-c2ccccn2)c1)NCC(C)(O)c1cccs1.I
• InChI: InChI=1S/C22H26N4OS.HI/c1-3-23-21(26-16-22(2,27)20-11-7-13-28-20)25-15-17-8-6-9-18(14-17)19-10-4-5-12-24-19;/h4-14,27H,3,15-16H2,1-2H3,(H2,23,25,26);1H
• InChIKey: GYBNGQLWOQKMRF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 69.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	4.39
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-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide (CID 109419205) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-c2ccccn2)c1)NCC(C)(O)c1cccs1.I.

What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is GYBNGQLWOQKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS.HI/c1-3-23-21(26-16-22(2,27)20-11-7-13-28-20)25-15-17-8-6-9-18(14-17)19-10-4-5-12-24-19;/h4-14,27H,3,15-16H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 522.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109419205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).