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

C19H27F3IN5O — CID 110952015

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

1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 110952015) has the molecular formula C19H27F3IN5O and a molecular weight of 525.36 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 110952015
• Molecular Formula: C19H27F3IN5O
• Molecular Weight: 525.36 g/mol
• Exact Mass: 525.12
• IUPAC Name: 1-benzyl-3-ethyl-1-methyl-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)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C19H26F3N5O.HI/c1-4-23-17(27(3)14-15-8-6-5-7-9-15)25-11-10-18(28,19(20,21)22)16-24-12-13-26(16)2;/h5-9,12-13,28H,4,10-11,14H2,1-3H3,(H,23,25);1H
• InChIKey: MXUCFYJLXUMUHS-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 65.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
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-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 110952015) is 1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-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)N(C)Cc1ccccc1.I.

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

The InChIKey is MXUCFYJLXUMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O.HI/c1-4-23-17(27(3)14-15-8-6-5-7-9-15)25-11-10-18(28,19(20,21)22)16-24-12-13-26(16)2;/h5-9,12-13,28H,4,10-11,14H2,1-3H3,(H,23,25);1H.

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

1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 525.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110952015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).