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

C22H31FIN3O3S — CID 109445126

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C22H30FN3O3S.HI/c1-24-22(25-12-6-7-13-29-16-18-8-4-3-5-9-18)26-15-20-14-21(23)11-10-19(20)17-30(2,27)28;/h3-5,8-11,14H,6-7,12-13,15-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyMCEYWYXGPQJRKR-UHFFFAOYSA-N
MW563.48 g/mol
LogP3.65
Rot. Bonds11

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

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 109445126) has the molecular formula C22H31FIN3O3S and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID109445126
Molecular FormulaC22H31FIN3O3S
Molecular Weight563.48 g/mol
Exact Mass563.11
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C22H30FN3O3S.HI/c1-24-22(25-12-6-7-13-29-16-18-8-4-3-5-9-18)26-15-20-14-21(23)11-10-19(20)17-30(2,27)28;/h3-5,8-11,14H,6-7,12-13,15-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyMCEYWYXGPQJRKR-UHFFFAOYSA-N
XLogP3.65
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 53.65
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'}, {'alert_name': 'iodine', '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]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine
CID 109445859
1-[3-(cyclopropylmethoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444796
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine
CID 109445353
1-(4-cyclopentylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446422
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109445953
1-[2-(benzenesulfinyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445930
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-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 109445126) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is C/N=C(\NCCCCOCc1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is MCEYWYXGPQJRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S.HI/c1-24-22(25-12-6-7-13-29-16-18-8-4-3-5-9-18)26-15-20-14-21(23)11-10-19(20)17-30(2,27)28;/h3-5,8-11,14H,6-7,12-13,15-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 109445126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).