2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C17H36IN3O3S — CID 111671465

IUPAC2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCC1CCCCC1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H35N3O3S.HI/c1-3-18-17(20-12-13-23-14-15-24(2,21)22)19-11-7-10-16-8-5-4-6-9-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyXCQDBXNWARJXAR-UHFFFAOYSA-N
MW489.46 g/mol
LogP2.58
Rot. Bonds11

About 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111671465) has the molecular formula C17H36IN3O3S and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111671465
Molecular FormulaC17H36IN3O3S
Molecular Weight489.46 g/mol
Exact Mass489.15
IUPAC Name2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCC1CCCCC1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H35N3O3S.HI/c1-3-18-17(20-12-13-23-14-15-24(2,21)22)19-11-7-10-16-8-5-4-6-9-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyXCQDBXNWARJXAR-UHFFFAOYSA-N
XLogP2.58
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.58
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
2-(3-cyclohexylpropyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111947469
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111609003
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
CID 111575637
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111946727
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515576
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111947635
methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111608709
N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928512
2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111671465) is 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCC1CCCCC1)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is XCQDBXNWARJXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3S.HI/c1-3-18-17(20-12-13-23-14-15-24(2,21)22)19-11-7-10-16-8-5-4-6-9-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 489.46 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111671465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).