1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C18H25F3IN5O2 — CID 110927089

About 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 110927089) has the molecular formula C18H25F3IN5O2 and a molecular weight of 527.33 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 110927089
• Molecular Formula: C18H25F3IN5O2
• Molecular Weight: 527.33 g/mol
• Exact Mass: 527.10
• IUPAC Name: 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1.I
• InChI: InChI=1S/C18H24F3N5O2.HI/c1-26-12-11-23-15(26)17(27,18(19,20)21)8-10-25-16(22)24-9-7-13-3-5-14(28-2)6-4-13;/h3-6,11-12,27H,7-10H2,1-2H3,(H3,22,24,25);1H
• InChIKey: OFUAWYMITZULFN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 97.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 110927089) is 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1.I.

What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The InChIKey is OFUAWYMITZULFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2.HI/c1-26-12-11-23-15(26)17(27,18(19,20)21)8-10-25-16(22)24-9-7-13-3-5-14(28-2)6-4-13;/h3-6,11-12,27H,7-10H2,1-2H3,(H3,22,24,25);1H.

What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 527.33 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110927089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).