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

C20H26F3IN4O2 — CID 111871170

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

1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871170) has the molecular formula C20H26F3IN4O2 and a molecular weight of 538.35 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111871170
• Molecular Formula: C20H26F3IN4O2
• Molecular Weight: 538.35 g/mol
• Exact Mass: 538.11
• IUPAC Name: 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1cccnc1OCC.I
• InChI: InChI=1S/C20H25F3N4O2.HI/c1-3-24-19(27-13-16-6-5-11-25-18(16)28-4-2)26-12-15-7-9-17(10-8-15)29-14-20(21,22)23;/h5-11H,3-4,12-14H2,1-2H3,(H2,24,26,27);1H
• InChIKey: LBHGEKIPPOFTFY-UHFFFAOYSA-N
• XLogP: 4.29
• 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	4.29
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-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871170) is 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1cccnc1OCC.I.

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

The InChIKey is LBHGEKIPPOFTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2.HI/c1-3-24-19(27-13-16-6-5-11-25-18(16)28-4-2)26-12-15-7-9-17(10-8-15)29-14-20(21,22)23;/h5-11H,3-4,12-14H2,1-2H3,(H2,24,26,27);1H.

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

1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.35 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).