1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C20H26ClFIN3O3S — CID 109445324

IUPAC1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(Cl)ccc1CN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C20H25ClFN3O3S.HI/c1-4-28-19-10-17(21)7-5-14(19)11-24-20(23-2)25-12-16-9-18(22)8-6-15(16)13-29(3,26)27;/h5-10H,4,11-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyXASSDSMBZZVGJJ-UHFFFAOYSA-N
MW569.87 g/mol
LogP3.91
Rot. Bonds8

About 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109445324) has the molecular formula C20H26ClFIN3O3S and a molecular weight of 569.87 g/mol. Its IUPAC name is 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109445324
Molecular FormulaC20H26ClFIN3O3S
Molecular Weight569.87 g/mol
Exact Mass569.04
IUPAC Name1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(Cl)ccc1CN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C20H25ClFN3O3S.HI/c1-4-28-19-10-17(21)7-5-14(19)11-24-20(23-2)25-12-16-9-18(22)8-6-15(16)13-29(3,26)27;/h5-10H,4,11-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyXASSDSMBZZVGJJ-UHFFFAOYSA-N
XLogP3.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.87
LogP ≤ 53.91
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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-[2-(4-chlorophenoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445368
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109444444
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445468
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446424
1-[2-(4-butoxyphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445172

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109445324) is 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOc1cc(Cl)ccc1CN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XASSDSMBZZVGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3S.HI/c1-4-28-19-10-17(21)7-5-14(19)11-24-20(23-2)25-12-16-9-18(22)8-6-15(16)13-29(3,26)27;/h5-10H,4,11-13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 569.87 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).