1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C20H33F3IN3O3 — CID 111713258

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111713258) has the molecular formula C20H33F3IN3O3 and a molecular weight of 547.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111713258
• Molecular Formula: C20H33F3IN3O3
• Molecular Weight: 547.40 g/mol
• Exact Mass: 547.15
• IUPAC Name: 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCCC(CCO)CN/C(=N/Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC.I
• InChI: InChI=1S/C20H32F3N3O3.HI/c1-4-6-15(9-10-27)12-25-19(24-5-2)26-13-16-7-8-17(18(11-16)28-3)29-14-20(21,22)23;/h7-8,11,15,27H,4-6,9-10,12-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: NPXFFHLXTQJUHC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	4.11
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-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111713258) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC.I.

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

The InChIKey is NPXFFHLXTQJUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N3O3.HI/c1-4-6-15(9-10-27)12-25-19(24-5-2)26-13-16-7-8-17(18(11-16)28-3)29-14-20(21,22)23;/h7-8,11,15,27H,4-6,9-10,12-14H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 547.40 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111713258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).