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

C18H34F3IN6O2 — CID 111988300

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

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111988300) has the molecular formula C18H34F3IN6O2 and a molecular weight of 550.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111988300
• Molecular Formula: C18H34F3IN6O2
• Molecular Weight: 550.41 g/mol
• Exact Mass: 550.17
• IUPAC Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCN(C)CCCOC.I
• InChI: InChI=1S/C18H33F3N6O2.HI/c1-5-22-16(25-9-12-26(2)11-6-14-29-4)24-8-7-17(28,18(19,20)21)15-23-10-13-27(15)3;/h10,13,28H,5-9,11-12,14H2,1-4H3,(H2,22,24,25);1H
• InChIKey: ZPSKYLWKMAMNEA-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 86.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111988300) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCN(C)CCCOC.I.

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

The InChIKey is ZPSKYLWKMAMNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N6O2.HI/c1-5-22-16(25-9-12-26(2)11-6-14-29-4)24-8-7-17(28,18(19,20)21)15-23-10-13-27(15)3;/h10,13,28H,5-9,11-12,14H2,1-4H3,(H2,22,24,25);1H.

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

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 550.41 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111988300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).