1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C24H37IN4O2S — CID 111011882

About 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111011882) has the molecular formula C24H37IN4O2S and a molecular weight of 572.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111011882
• Molecular Formula: C24H37IN4O2S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.17
• IUPAC Name: 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COC(C)c1ccccc1)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C24H36N4O2S.HI/c1-3-25-24(26-16-21(29)18-30-19(2)20-10-5-4-6-11-20)27-17-22(23-12-9-15-31-23)28-13-7-8-14-28;/h4-6,9-12,15,19,21-22,29H,3,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: DGHGUSPIHINZNU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	4.20
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-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111011882) is 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COC(C)c1ccccc1)NCC(c1cccs1)N1CCCC1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is DGHGUSPIHINZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S.HI/c1-3-25-24(26-16-21(29)18-30-19(2)20-10-5-4-6-11-20)27-17-22(23-12-9-15-31-23)28-13-7-8-14-28;/h4-6,9-12,15,19,21-22,29H,3,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 572.56 g/mol, XLogP of 4.20, 11 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-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111011882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).