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

C18H25F3IN5O3 — CID 111046706

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111046706) has the molecular formula C18H25F3IN5O3 and a molecular weight of 543.33 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111046706
• Molecular Formula: C18H25F3IN5O3
• Molecular Weight: 543.33 g/mol
• Exact Mass: 543.10
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\N)NCCC(O)(c2nccn2C)C(F)(F)F)cc1OC.I
• InChI: InChI=1S/C18H24F3N5O3.HI/c1-26-9-8-23-15(26)17(27,18(19,20)21)6-7-24-16(22)25-11-12-4-5-13(28-2)14(10-12)29-3;/h4-5,8-10,27H,6-7,11H2,1-3H3,(H3,22,24,25);1H
• InChIKey: ZIPQSGZNFOSITG-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 106.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.33
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111046706) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCC(O)(c2nccn2C)C(F)(F)F)cc1OC.I.

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

The InChIKey is ZIPQSGZNFOSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O3.HI/c1-26-9-8-23-15(26)17(27,18(19,20)21)6-7-24-16(22)25-11-12-4-5-13(28-2)14(10-12)29-3;/h4-5,8-10,27H,6-7,11H2,1-3H3,(H3,22,24,25);1H.

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 543.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111046706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).