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

C23H33FIN3O3S — CID 109445502

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C23H32FN3O3S.HI/c1-5-25-23(26-13-12-17(2)18-7-10-22(30-3)11-8-18)27-15-20-14-21(24)9-6-19(20)16-31(4,28)29;/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H2,25,26,27);1H
InChIKeyJLQFSMVMEVIEKK-UHFFFAOYSA-N
MW577.50 g/mol
LogP4.25
Rot. Bonds10

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

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (PubChem CID 109445502) has the molecular formula C23H33FIN3O3S and a molecular weight of 577.50 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
PubChem CID109445502
Molecular FormulaC23H33FIN3O3S
Molecular Weight577.50 g/mol
Exact Mass577.13
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C23H32FN3O3S.HI/c1-5-25-23(26-13-12-17(2)18-7-10-22(30-3)11-8-18)27-15-20-14-21(24)9-6-19(20)16-31(4,28)29;/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H2,25,26,27);1H
InChIKeyJLQFSMVMEVIEKK-UHFFFAOYSA-N
XLogP4.25
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.50
LogP ≤ 54.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445262
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
CID 111988241
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
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-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (CID 109445502) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The InChIKey is JLQFSMVMEVIEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3S.HI/c1-5-25-23(26-13-12-17(2)18-7-10-22(30-3)11-8-18)27-15-20-14-21(24)9-6-19(20)16-31(4,28)29;/h6-11,14,17H,5,12-13,15-16H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide has a molecular weight of 577.50 g/mol, XLogP of 4.25, 10 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-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109445502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).