1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C20H27F3IN3O3S — CID 111655203

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111655203) has the molecular formula C20H27F3IN3O3S and a molecular weight of 573.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111655203
• Molecular Formula: C20H27F3IN3O3S
• Molecular Weight: 573.42 g/mol
• Exact Mass: 573.08
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC(C)(O)c1ccsc1.I
• InChI: InChI=1S/C20H26F3N3O3S.HI/c1-4-24-18(26-12-19(2,27)15-7-8-30-11-15)25-10-14-5-6-16(17(9-14)28-3)29-13-20(21,22)23;/h5-9,11,27H,4,10,12-13H2,1-3H3,(H2,24,25,26);1H
• InChIKey: VNYRGOJMGRAJFN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 75.11 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	573.42
LogP ≤ 5	4.28
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-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111655203) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC(C)(O)c1ccsc1.I.

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

The InChIKey is VNYRGOJMGRAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S.HI/c1-4-24-18(26-12-19(2,27)15-7-8-30-11-15)25-10-14-5-6-16(17(9-14)28-3)29-13-20(21,22)23;/h5-9,11,27H,4,10,12-13H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 573.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111655203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).