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

C19H31F3IN3O4 — CID 111406334

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

1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111406334) has the molecular formula C19H31F3IN3O4 and a molecular weight of 549.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111406334
• Molecular Formula: C19H31F3IN3O4
• Molecular Weight: 549.37 g/mol
• Exact Mass: 549.13
• IUPAC Name: 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NCCCOCCOC.I
• InChI: InChI=1S/C19H30F3N3O4.HI/c1-3-23-18(24-9-4-10-28-12-11-27-2)25-13-16(26)14-29-17-7-5-15(6-8-17)19(20,21)22;/h5-8,16,26H,3-4,9-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: DCDOUCRCSNOUHO-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 84.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111406334) is 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NCCCOCCOC.I.

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

The InChIKey is DCDOUCRCSNOUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N3O4.HI/c1-3-23-18(24-9-4-10-28-12-11-27-2)25-13-16(26)14-29-17-7-5-15(6-8-17)19(20,21)22;/h5-8,16,26H,3-4,9-14H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 549.37 g/mol, XLogP of 2.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111406334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).