1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C22H34IN3O3S — CID 111654417

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111654417) has the molecular formula C22H34IN3O3S and a molecular weight of 547.50 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111654417
• Molecular Formula: C22H34IN3O3S
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.14
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccsc1)NCCc1ccc(OCC)c(OCC)c1.I
• InChI: InChI=1S/C22H33N3O3S.HI/c1-5-23-21(25-16-22(4,26)18-11-13-29-15-18)24-12-10-17-8-9-19(27-6-2)20(14-17)28-7-3;/h8-9,11,13-15,26H,5-7,10,12,16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: HAPLPUZGNBRRNO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	4.17
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-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111654417) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCCc1ccc(OCC)c(OCC)c1.I.

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

The InChIKey is HAPLPUZGNBRRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S.HI/c1-5-23-21(25-16-22(4,26)18-11-13-29-15-18)24-12-10-17-8-9-19(27-6-2)20(14-17)28-7-3;/h8-9,11,13-15,26H,5-7,10,12,16H2,1-4H3,(H2,23,24,25);1H.

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 547.50 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111654417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).