1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C16H27F3N4OS — CID 109418796

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 109418796) has the molecular formula C16H27F3N4OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
• PubChem CID: 109418796
• Molecular Formula: C16H27F3N4OS
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.19
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCCCN(C)CC(F)(F)F
• InChI: InChI=1S/C16H27F3N4OS/c1-4-20-14(21-8-6-9-23(3)12-16(17,18)19)22-11-15(2,24)13-7-5-10-25-13/h5,7,10,24H,4,6,8-9,11-12H2,1-3H3,(H2,20,21,22)
• InChIKey: QFMJJCYUIMXVIE-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 109418796) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCN(C)CC(F)(F)F.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?

The InChIKey is QFMJJCYUIMXVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4OS/c1-4-20-14(21-8-6-9-23(3)12-16(17,18)19)22-11-15(2,24)13-7-5-10-25-13/h5,7,10,24H,4,6,8-9,11-12H2,1-3H3,(H2,20,21,22).

What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 380.48 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 109418796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).