1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

C19H31N3O2S — CID 111255907

IUPAC1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NC1CCC(C)CC1
InChIInChI=1S/C19H31N3O2S/c1-4-20-19(22-18-11-5-15(2)6-12-18)21-13-16-7-9-17(10-8-16)14-25(3,23)24/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyGJGCFXQOGWLSBS-UHFFFAOYSA-N
MW365.54 g/mol
LogP2.87
Rot. Bonds6

About 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111255907) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111255907
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NC1CCC(C)CC1
InChIInChI=1S/C19H31N3O2S/c1-4-20-19(22-18-11-5-15(2)6-12-18)21-13-16-7-9-17(10-8-16)14-25(3,23)24/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyGJGCFXQOGWLSBS-UHFFFAOYSA-N
XLogP2.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679
1-cyclopropyl-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987917
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111190046
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 111255907) is 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NC1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is GJGCFXQOGWLSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-4-20-19(22-18-11-5-15(2)6-12-18)21-13-16-7-9-17(10-8-16)14-25(3,23)24/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 365.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111255907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).