1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine

C16H33N3O2S — CID 111634716

IUPAC1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NC1CCCCC1
InChIInChI=1S/C16H33N3O2S/c1-5-17-15(19-14-9-7-6-8-10-14)18-13-16(2,3)11-12-22(4,20)21/h14H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyXLUGNPARNKMRLO-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.34
Rot. Bonds7

About 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine

1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine (PubChem CID 111634716) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
PubChem CID111634716
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC Name1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NC1CCCCC1
InChIInChI=1S/C16H33N3O2S/c1-5-17-15(19-14-9-7-6-8-10-14)18-13-16(2,3)11-12-22(4,20)21/h14H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyXLUGNPARNKMRLO-UHFFFAOYSA-N
XLogP2.34
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 52.34
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-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634861
1-cyclohexyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110958151
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
2-(2-tert-butylsulfonylethyl)-1-cyclohexyl-3-ethylguanidine;hydroiodide
CID 111573490
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
CID 111635222
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111773362
1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111789769
1-cyclopentyl-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111759533
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111978899
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738
1-cyclohexyl-2-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604591
1-cyclopropyl-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 110988858

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine?
The IUPAC name of 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine (CID 111634716) is 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine.
What is the SMILES notation for 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine?
The canonical SMILES for 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine?
The InChIKey is XLUGNPARNKMRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-5-17-15(19-14-9-7-6-8-10-14)18-13-16(2,3)11-12-22(4,20)21/h14H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine?
1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine has a molecular weight of 331.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine is sourced from PubChem (CID 111634716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).