2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C20H25F3IN3O3S — CID 111613464

IUPAC2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1OCC(F)(F)F.I
InChIInChI=1S/C20H24F3N3O3S.HI/c1-24-19(25-12-11-15-7-9-17(10-8-15)30(2,27)28)26-13-16-5-3-4-6-18(16)29-14-20(21,22)23;/h3-10H,11-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyZTLGVVQODFPNDO-UHFFFAOYSA-N
MW571.40 g/mol
LogP3.56
Rot. Bonds8

About 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111613464) has the molecular formula C20H25F3IN3O3S and a molecular weight of 571.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111613464
Molecular FormulaC20H25F3IN3O3S
Molecular Weight571.40 g/mol
Exact Mass571.06
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1OCC(F)(F)F.I
InChIInChI=1S/C20H24F3N3O3S.HI/c1-24-19(25-12-11-15-7-9-17(10-8-15)30(2,27)28)26-13-16-5-3-4-6-18(16)29-14-20(21,22)23;/h3-10H,11-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyZTLGVVQODFPNDO-UHFFFAOYSA-N
XLogP3.56
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.40
LogP ≤ 53.56
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-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111229912
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614536
2-methyl-1-[2-(4-sulfamoylphenyl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848010
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613067
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111193116
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111865264
2-methyl-1-(2-phenylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111135040
2-methyl-1-(2-phenoxyethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111006763
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111613464) is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1OCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZTLGVVQODFPNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3S.HI/c1-24-19(25-12-11-15-7-9-17(10-8-15)30(2,27)28)26-13-16-5-3-4-6-18(16)29-14-20(21,22)23;/h3-10H,11-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 571.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111613464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).