1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C18H30FIN4O2S — CID 109444826

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109444826) has the molecular formula C18H30FIN4O2S and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109444826
• Molecular Formula: C18H30FIN4O2S
• Molecular Weight: 512.43 g/mol
• Exact Mass: 512.11
• IUPAC Name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O.I
• InChI: InChI=1S/C18H29FN4O2S.HI/c1-4-23-9-5-6-17(23)12-22-18(20-2)21-11-15-10-16(19)8-7-14(15)13-26(3,24)25;/h7-8,10,17H,4-6,9,11-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: JUIPPDRPQFRECV-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	2.14
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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109444826) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O.I.

What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is JUIPPDRPQFRECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2S.HI/c1-4-23-9-5-6-17(23)12-22-18(20-2)21-11-15-10-16(19)8-7-14(15)13-26(3,24)25;/h7-8,10,17H,4-6,9,11-13H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109444826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).