2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C20H26F3IN4O — CID 111694673

About 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111694673) has the molecular formula C20H26F3IN4O and a molecular weight of 522.35 g/mol. Its IUPAC name is 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111694673
• Molecular Formula: C20H26F3IN4O
• Molecular Weight: 522.35 g/mol
• Exact Mass: 522.11
• IUPAC Name: 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CC(C)(C)Oc1ccc(C/N=C(\N)NCCc2ccccn2)c(C(F)(F)F)c1.I
• InChI: InChI=1S/C20H25F3N4O.HI/c1-19(2,3)28-16-8-7-14(17(12-16)20(21,22)23)13-27-18(24)26-11-9-15-6-4-5-10-25-15;/h4-8,10,12H,9,11,13H2,1-3H3,(H3,24,26,27);1H
• InChIKey: ZLKAJTRLKFDVHD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
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 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111694673) is 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CC(C)(C)Oc1ccc(C/N=C(\N)NCCc2ccccn2)c(C(F)(F)F)c1.I.

What is the InChIKey of 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is ZLKAJTRLKFDVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O.HI/c1-19(2,3)28-16-8-7-14(17(12-16)20(21,22)23)13-27-18(24)26-11-9-15-6-4-5-10-25-15;/h4-8,10,12H,9,11,13H2,1-3H3,(H3,24,26,27);1H.

What are the key properties of 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 522.35 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111694673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).