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

C23H32FN3O3S — CID 109445859

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCCCOCc1ccccc1
InChIInChI=1S/C23H32FN3O3S/c1-3-25-23(26-13-7-8-14-30-17-19-9-5-4-6-10-19)27-16-21-15-22(24)12-11-20(21)18-31(2,28)29/h4-6,9-12,15H,3,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27)
InChIKeySAMYCYUWVPIWHJ-UHFFFAOYSA-N
MW449.59 g/mol
LogP3.42
Rot. Bonds12

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

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine (PubChem CID 109445859) has the molecular formula C23H32FN3O3S and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine
PubChem CID109445859
Molecular FormulaC23H32FN3O3S
Molecular Weight449.59 g/mol
Exact Mass449.21
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCCCOCc1ccccc1
InChIInChI=1S/C23H32FN3O3S/c1-3-25-23(26-13-7-8-14-30-17-19-9-5-4-6-10-19)27-16-21-15-22(24)12-11-20(21)18-31(2,28)29/h4-6,9-12,15H,3,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27)
InChIKeySAMYCYUWVPIWHJ-UHFFFAOYSA-N
XLogP3.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109445126
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
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-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446034
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846
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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109444647

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine (CID 109445859) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCCCOCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine?
The InChIKey is SAMYCYUWVPIWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3S/c1-3-25-23(26-13-7-8-14-30-17-19-9-5-4-6-10-19)27-16-21-15-22(24)12-11-20(21)18-31(2,28)29/h4-6,9-12,15H,3,7-8,13-14,16-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine has a molecular weight of 449.59 g/mol, XLogP of 3.42, 12 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-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 109445859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).