1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C20H30IN3O3S — CID 109419451

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109419451) has the molecular formula C20H30IN3O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109419451
• Molecular Formula: C20H30IN3O3S
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.11
• IUPAC Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCCc1cc(OC)ccc1OC.I
• InChI: InChI=1S/C20H29N3O3S.HI/c1-5-21-19(23-14-20(2,24)18-7-6-12-27-18)22-11-10-15-13-16(25-3)8-9-17(15)26-4;/h6-9,12-13,24H,5,10-11,14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: YHBQYFBVVOMVSY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	3.39
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-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109419451) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCc1cc(OC)ccc1OC.I.

What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is YHBQYFBVVOMVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S.HI/c1-5-21-19(23-14-20(2,24)18-7-6-12-27-18)22-11-10-15-13-16(25-3)8-9-17(15)26-4;/h6-9,12-13,24H,5,10-11,14H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 519.45 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109419451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).