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

C21H32IN3O4S — CID 109418915

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

1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109418915) has the molecular formula C21H32IN3O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109418915
• Molecular Formula: C21H32IN3O4S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.12
• IUPAC Name: 1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCCCOc1cc(OC)cc(OC)c1.I
• InChI: InChI=1S/C21H31N3O4S.HI/c1-5-22-20(24-15-21(2,25)19-8-6-11-29-19)23-9-7-10-28-18-13-16(26-3)12-17(14-18)27-4;/h6,8,11-14,25H,5,7,9-10,15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: DWIDOAMHRFKVJE-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 84.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109418915) is 1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCCOc1cc(OC)cc(OC)c1.I.

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

The InChIKey is DWIDOAMHRFKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S.HI/c1-5-22-20(24-15-21(2,25)19-8-6-11-29-19)23-9-7-10-28-18-13-16(26-3)12-17(14-18)27-4;/h6,8,11-14,25H,5,7,9-10,15H2,1-4H3,(H2,22,23,24);1H.

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

1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 549.48 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).