1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C20H26F3IN4O2 — CID 111170482

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111170482) has the molecular formula C20H26F3IN4O2 and a molecular weight of 538.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111170482
• Molecular Formula: C20H26F3IN4O2
• Molecular Weight: 538.35 g/mol
• Exact Mass: 538.11
• IUPAC Name: 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCCc1ccc(OC)cc1.I
• InChI: InChI=1S/C20H25F3N4O2.HI/c1-3-24-19(26-11-8-15-4-6-17(28-2)7-5-15)27-13-16-9-10-25-18(12-16)29-14-20(21,22)23;/h4-7,9-10,12H,3,8,11,13-14H2,1-2H3,(H2,24,26,27);1H
• InChIKey: JLHDVAZIDDDYCO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.35
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
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-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111170482) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCCc1ccc(OC)cc1.I.

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

The InChIKey is JLHDVAZIDDDYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2.HI/c1-3-24-19(26-11-8-15-4-6-17(28-2)7-5-15)27-13-16-9-10-25-18(12-16)29-14-20(21,22)23;/h4-7,9-10,12H,3,8,11,13-14H2,1-2H3,(H2,24,26,27);1H.

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 538.35 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111170482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).