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

C20H33F3IN3O2 — CID 111714860

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

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111714860) has the molecular formula C20H33F3IN3O2 and a molecular weight of 531.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111714860
• Molecular Formula: C20H33F3IN3O2
• Molecular Weight: 531.40 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(CCO)CC(C)C.I
• InChI: InChI=1S/C20H32F3N3O2.HI/c1-4-24-19(26-13-17(9-10-27)11-15(2)3)25-12-16-5-7-18(8-6-16)28-14-20(21,22)23;/h5-8,15,17,27H,4,9-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: KRQMKNQZCRDIAI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111714860) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(CCO)CC(C)C.I.

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

The InChIKey is KRQMKNQZCRDIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N3O2.HI/c1-4-24-19(26-13-17(9-10-27)11-15(2)3)25-12-16-5-7-18(8-6-16)28-14-20(21,22)23;/h5-8,15,17,27H,4,9-14H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 531.40 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111714860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).