1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide

C22H38FIN4O2S — CID 109444604

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide (PubChem CID 109444604) has the molecular formula C22H38FIN4O2S and a molecular weight of 568.54 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
• PubChem CID: 109444604
• Molecular Formula: C22H38FIN4O2S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.17
• IUPAC Name: 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCCC1.I
• InChI: InChI=1S/C22H37FN4O2S.HI/c1-5-24-22(26-15-21(12-17(2)3)27-10-6-7-11-27)25-14-19-13-20(23)9-8-18(19)16-30(4,28)29;/h8-9,13,17,21H,5-7,10-12,14-16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: QCKQCAGLSIHECL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	3.55
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-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide (CID 109444604) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCCC1.I.

What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?

The InChIKey is QCKQCAGLSIHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O2S.HI/c1-5-24-22(26-15-21(12-17(2)3)27-10-6-7-11-27)25-14-19-13-20(23)9-8-18(19)16-30(4,28)29;/h8-9,13,17,21H,5-7,10-12,14-16H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide has a molecular weight of 568.54 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 109444604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).