1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine

C18H27F3N4O2S — CID 109440547

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCOc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H27F3N4O2S/c1-3-28(26)15-6-4-5-14(11-15)25-17(22-2)23-9-10-27-16-8-7-13(12-24-16)18(19,20)21/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H2,22,23,25)
InChIKeyLEMAZHOSSVVRCZ-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.72
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine (PubChem CID 109440547) has the molecular formula C18H27F3N4O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine
PubChem CID109440547
Molecular FormulaC18H27F3N4O2S
Molecular Weight420.50 g/mol
Exact Mass420.18
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCOc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H27F3N4O2S/c1-3-28(26)15-6-4-5-14(11-15)25-17(22-2)23-9-10-27-16-8-7-13(12-24-16)18(19,20)21/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H2,22,23,25)
InChIKeyLEMAZHOSSVVRCZ-UHFFFAOYSA-N
XLogP2.72
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.72
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'}

Analyze 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine with MolForge

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109441248
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109437045
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 109439347
1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 86779149
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440663
1-(3-cyclohexyloxypropyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441172
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine (CID 109440547) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCOc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine?
The InChIKey is LEMAZHOSSVVRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2S/c1-3-28(26)15-6-4-5-14(11-15)25-17(22-2)23-9-10-27-16-8-7-13(12-24-16)18(19,20)21/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine has a molecular weight of 420.50 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine is sourced from PubChem (CID 109440547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).