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

C20H26FN3O2S — CID 109446253

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H26FN3O2S/c1-22-20(23-12-6-9-16-7-4-3-5-8-16)24-14-18-13-19(21)11-10-17(18)15-27(2,25)26/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyMVFSRXHJGSXZEF-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.67
Rot. Bonds8

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

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine (PubChem CID 109446253) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
PubChem CID109446253
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H26FN3O2S/c1-22-20(23-12-6-9-16-7-4-3-5-8-16)24-14-18-13-19(21)11-10-17(18)15-27(2,25)26/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyMVFSRXHJGSXZEF-UHFFFAOYSA-N
XLogP2.67
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(5-phenylpentyl)guanidine
CID 109445981
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine
CID 109445353
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109445126
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 109446219
2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109445329
1-[2-(benzenesulfinyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445930
1-[2-(4-butoxyphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445172
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine (CID 109446253) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine is C/N=C(\NCCCc1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The InChIKey is MVFSRXHJGSXZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-22-20(23-12-6-9-16-7-4-3-5-8-16)24-14-18-13-19(21)11-10-17(18)15-27(2,25)26/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine has a molecular weight of 391.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 109446253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).