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

C20H25F3IN3O3 — CID 111251300

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

1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111251300) has the molecular formula C20H25F3IN3O3 and a molecular weight of 539.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111251300
• Molecular Formula: C20H25F3IN3O3
• Molecular Weight: 539.34 g/mol
• Exact Mass: 539.09
• IUPAC Name: 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1)NCC(O)c1ccc(OC(F)(F)F)cc1.I
• InChI: InChI=1S/C20H24F3N3O3.HI/c1-3-24-19(25-12-14-5-4-6-17(11-14)28-2)26-13-18(27)15-7-9-16(10-8-15)29-20(21,22)23;/h4-11,18,27H,3,12-13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: FUAHTHOGURVZRX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
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-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111251300) is 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCC(O)c1ccc(OC(F)(F)F)cc1.I.

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

The InChIKey is FUAHTHOGURVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3.HI/c1-3-24-19(25-12-14-5-4-6-17(11-14)28-2)26-13-18(27)15-7-9-16(10-8-15)29-20(21,22)23;/h4-11,18,27H,3,12-13H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 539.34 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111251300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).