1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C23H35IN4O2S — CID 109420413

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 109420413) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 109420413
• Molecular Formula: C23H35IN4O2S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.15
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCC(c1ccc(OC)cc1)N1CCCC1.I
• InChI: InChI=1S/C23H34N4O2S.HI/c1-4-24-22(26-17-23(2,28)21-8-7-15-30-21)25-16-20(27-13-5-6-14-27)18-9-11-19(29-3)12-10-18;/h7-12,15,20,28H,4-6,13-14,16-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: GIKUGOIXNUDEFR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	3.97
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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 109420413) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCC(c1ccc(OC)cc1)N1CCCC1.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is GIKUGOIXNUDEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.HI/c1-4-24-22(26-17-23(2,28)21-8-7-15-30-21)25-16-20(27-13-5-6-14-27)18-9-11-19(29-3)12-10-18;/h7-12,15,20,28H,4-6,13-14,16-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 3.97, 9 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-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 109420413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).