1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine

C16H33N3O2S — CID 111558239

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCCC(C)C1)NCCS(=O)(=O)CC
InChIInChI=1S/C16H33N3O2S/c1-4-17-16(19-11-12-22(20,21)5-2)18-10-9-15-8-6-7-14(3)13-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyBOIHBGPESGHZMJ-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.19
Rot. Bonds8

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine

1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine (PubChem CID 111558239) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine
PubChem CID111558239
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCCC(C)C1)NCCS(=O)(=O)CC
InChIInChI=1S/C16H33N3O2S/c1-4-17-16(19-11-12-22(20,21)5-2)18-10-9-15-8-6-7-14(3)13-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyBOIHBGPESGHZMJ-UHFFFAOYSA-N
XLogP2.19
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 52.19
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

2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111947469
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylcyclohexyl)ethyl]guanidine;hydroiodide
CID 111557968
1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111558068
2-ethylsulfonyl-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 103710561
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111557911
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111779063
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111558276
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine
CID 111990657
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1,3-diethylguanidine
CID 111111986
1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111985492

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine (CID 111558239) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine is CCN/C(=N\CCC1CCCC(C)C1)NCCS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine?
The InChIKey is BOIHBGPESGHZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-4-17-16(19-11-12-22(20,21)5-2)18-10-9-15-8-6-7-14(3)13-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine has a molecular weight of 331.53 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine is sourced from PubChem (CID 111558239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).