1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine

C21H28FN3O3S — CID 109445269

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1ccccc1OC
InChIInChI=1S/C21H28FN3O3S/c1-4-23-21(24-12-11-16-7-5-6-8-20(16)28-2)25-14-18-13-19(22)10-9-17(18)15-29(3,26)27/h5-10,13H,4,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyZKRNIYXVRVOTLD-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.68
Rot. Bonds9

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 109445269) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID109445269
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1ccccc1OC
InChIInChI=1S/C21H28FN3O3S/c1-4-23-21(24-12-11-16-7-5-6-8-20(16)28-2)25-14-18-13-19(22)10-9-17(18)15-29(3,26)27/h5-10,13H,4,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyZKRNIYXVRVOTLD-UHFFFAOYSA-N
XLogP2.68
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
CID 109445837
1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444874
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446034
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339502
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine
CID 109445859
1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446549
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 109445502
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (CID 109445269) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is ZKRNIYXVRVOTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-4-23-21(24-12-11-16-7-5-6-8-20(16)28-2)25-14-18-13-19(22)10-9-17(18)15-29(3,26)27/h5-10,13H,4,11-12,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 421.54 g/mol, XLogP of 2.68, 9 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-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109445269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).