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

C22H31FIN3O3S — CID 109446034

IUPAC1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cccc(OCC)c1.I
InChIInChI=1S/C22H30FN3O3S.HI/c1-4-24-22(25-12-11-17-7-6-8-21(13-17)29-5-2)26-15-19-14-20(23)10-9-18(19)16-30(3,27)28;/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyCDKCPZYACGPTSR-UHFFFAOYSA-N
MW563.48 g/mol
LogP3.68
Rot. Bonds10

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

1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109446034) has the molecular formula C22H31FIN3O3S and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109446034
Molecular FormulaC22H31FIN3O3S
Molecular Weight563.48 g/mol
Exact Mass563.11
IUPAC Name1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cccc(OCC)c1.I
InChIInChI=1S/C22H30FN3O3S.HI/c1-4-24-22(25-12-11-17-7-6-8-21(13-17)29-5-2)26-15-19-14-20(23)10-9-18(19)16-30(3,27)28;/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyCDKCPZYACGPTSR-UHFFFAOYSA-N
XLogP3.68
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 53.68
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-(3-methylphenyl)ethyl]guanidine
CID 109445837
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-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444874
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
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 109445502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109446034) is 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCc1cccc(OCC)c1.I.
What is the InChIKey of 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CDKCPZYACGPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S.HI/c1-4-24-22(25-12-11-17-7-6-8-21(13-17)29-5-2)26-15-19-14-20(23)10-9-18(19)16-30(3,27)28;/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109446034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).