1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H34F3IN4O2 — CID 111017226

About 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017226) has the molecular formula C21H34F3IN4O2 and a molecular weight of 558.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111017226
• Molecular Formula: C21H34F3IN4O2
• Molecular Weight: 558.43 g/mol
• Exact Mass: 558.17
• IUPAC Name: 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/CC(O)COc2ccc(C(F)(F)F)cc2)NCC)CC1.I
• InChI: InChI=1S/C21H33F3N4O2.HI/c1-3-11-28-12-9-17(10-13-28)27-20(25-4-2)26-14-18(29)15-30-19-7-5-16(6-8-19)21(22,23)24;/h5-8,17-18,29H,3-4,9-15H2,1-2H3,(H2,25,26,27);1H
• InChIKey: HIDYUWJTRHFNQC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017226) is 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CC(O)COc2ccc(C(F)(F)F)cc2)NCC)CC1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is HIDYUWJTRHFNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2.HI/c1-3-11-28-12-9-17(10-13-28)27-20(25-4-2)26-14-18(29)15-30-19-7-5-16(6-8-19)21(22,23)24;/h5-8,17-18,29H,3-4,9-15H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 558.43 g/mol, XLogP of 3.49, 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-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).