2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

C20H31N3O3S — CID 111836165

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCC1=CCCCC1)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H31N3O3S/c1-3-21-20(22-14-13-17-7-5-4-6-8-17)23-15-16-26-18-9-11-19(12-10-18)27(2,24)25/h7,9-12H,3-6,8,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyBGSYPKPJGRXWQY-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.91
Rot. Bonds9

About 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (PubChem CID 111836165) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
PubChem CID111836165
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCC1=CCCCC1)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H31N3O3S/c1-3-21-20(22-14-13-17-7-5-4-6-8-17)23-15-16-26-18-9-11-19(12-10-18)27(2,24)25/h7,9-12H,3-6,8,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyBGSYPKPJGRXWQY-UHFFFAOYSA-N
XLogP2.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.91
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111838726
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111837271
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
1-tert-butyl-2-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110965841
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111209649
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160
2-[2-(cyclohexen-1-yl)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110988630
2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine
CID 111828775

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (CID 111836165) is 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is CCN/C(=N\CCC1=CCCCC1)NCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The InChIKey is BGSYPKPJGRXWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-21-20(22-14-13-17-7-5-4-6-8-17)23-15-16-26-18-9-11-19(12-10-18)27(2,24)25/h7,9-12H,3-6,8,13-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine has a molecular weight of 393.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111836165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).