2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine

C16H33N3O2S — CID 111947469

IUPAC2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCCC1CCCCC1)NCCS(=O)(=O)CC
InChIInChI=1S/C16H33N3O2S/c1-3-17-16(19-13-14-22(20,21)4-2)18-12-8-11-15-9-6-5-7-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyKJGNYWYQNNWMOH-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.34
Rot. Bonds9

About 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine

2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine (PubChem CID 111947469) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
PubChem CID111947469
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC Name2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCCC1CCCCC1)NCCS(=O)(=O)CC
InChIInChI=1S/C16H33N3O2S/c1-3-17-16(19-13-14-22(20,21)4-2)18-12-8-11-15-9-6-5-7-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyKJGNYWYQNNWMOH-UHFFFAOYSA-N
XLogP2.34
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671465
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111947635
N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928512
2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methylcyclohexyl)ethyl]guanidine
CID 111558239
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
3-[[N'-(3-cyclopentylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111946698
2-(3-cyclohexylpropyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366350
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclohexylpropyl)-3-ethylguanidine
CID 111947275
2-(3-cyclopropylpropyl)-1-ethyl-3-pentylguanidine
CID 111792061

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine?
The IUPAC name of 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine (CID 111947469) is 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine.
What is the SMILES notation for 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine?
The canonical SMILES for 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine is CCN/C(=N\CCCC1CCCCC1)NCCS(=O)(=O)CC.
What is the InChIKey of 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine?
The InChIKey is KJGNYWYQNNWMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-3-17-16(19-13-14-22(20,21)4-2)18-12-8-11-15-9-6-5-7-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine?
2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine has a molecular weight of 331.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine is sourced from PubChem (CID 111947469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).