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

C21H28FN3O2S — CID 109445837

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cccc(C)c1
InChIInChI=1S/C21H28FN3O2S/c1-4-23-21(24-11-10-17-7-5-6-16(2)12-17)25-14-19-13-20(22)9-8-18(19)15-28(3,26)27/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyPFUFEPMCXCZAJF-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.98
Rot. Bonds8

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

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine (PubChem CID 109445837) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
PubChem CID109445837
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cccc(C)c1
InChIInChI=1S/C21H28FN3O2S/c1-4-23-21(24-11-10-17-7-5-6-16(2)12-17)25-14-19-13-20(22)9-8-18(19)15-28(3,26)27/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyPFUFEPMCXCZAJF-UHFFFAOYSA-N
XLogP2.98
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[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-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
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-(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-(4-phenylmethoxybutyl)guanidine
CID 109445859
2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 109446596
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
CID 109446050
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445262

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine (CID 109445837) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cccc(C)c1.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine?
The InChIKey is PFUFEPMCXCZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-4-23-21(24-11-10-17-7-5-6-16(2)12-17)25-14-19-13-20(22)9-8-18(19)15-28(3,26)27/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine has a molecular weight of 405.54 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 109445837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).