1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C21H27F3IN3O2 — CID 111295990

About 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295990) has the molecular formula C21H27F3IN3O2 and a molecular weight of 537.36 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111295990
• Molecular Formula: C21H27F3IN3O2
• Molecular Weight: 537.36 g/mol
• Exact Mass: 537.11
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C21H26F3N3O2.HI/c1-3-25-20(27-14-19(28)16-6-10-18(29-2)11-7-16)26-13-12-15-4-8-17(9-5-15)21(22,23)24;/h4-11,19,28H,3,12-14H2,1-2H3,(H2,25,26,27);1H
• InChIKey: QHVYRHIZGXAHRY-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	4.16
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-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295990) is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(C(F)(F)F)cc1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The InChIKey is QHVYRHIZGXAHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2.HI/c1-3-25-20(27-14-19(28)16-6-10-18(29-2)11-7-16)26-13-12-15-4-8-17(9-5-15)21(22,23)24;/h4-11,19,28H,3,12-14H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 537.36 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).