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

C21H28F2IN3O3S — CID 109445492

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

1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109445492) has the molecular formula C21H28F2IN3O3S and a molecular weight of 567.44 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109445492
• Molecular Formula: C21H28F2IN3O3S
• Molecular Weight: 567.44 g/mol
• Exact Mass: 567.09
• IUPAC Name: 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)c(COC)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
• InChI: InChI=1S/C21H27F2N3O3S.HI/c1-4-24-21(25-11-15-5-8-20(23)18(9-15)13-29-2)26-12-17-10-19(22)7-6-16(17)14-30(3,27)28;/h5-10H,4,11-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: KSCZXOYRMQYULP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	3.53
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-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109445492) is 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(COC)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I.

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

The InChIKey is KSCZXOYRMQYULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3S.HI/c1-4-24-21(25-11-15-5-8-20(23)18(9-15)13-29-2)26-12-17-10-19(22)7-6-16(17)14-30(3,27)28;/h5-10H,4,11-14H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 567.44 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109445492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).