4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide

C21H32IN3O2S — CID 109415073

IUPAC4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H31N3O2S.HI/c1-3-22-20(23-16-21(11-12-21)17-27(2,25)26)24-13-9-19(10-14-24)15-18-7-5-4-6-8-18;/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,22,23);1H
InChIKeyAIBSIGBLNUTHDL-UHFFFAOYSA-N
MW517.48 g/mol
LogP3.57
Rot. Bonds6

About 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide

4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109415073) has the molecular formula C21H32IN3O2S and a molecular weight of 517.48 g/mol. Its IUPAC name is 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109415073
Molecular FormulaC21H32IN3O2S
Molecular Weight517.48 g/mol
Exact Mass517.13
IUPAC Name4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C21H31N3O2S.HI/c1-3-22-20(23-16-21(11-12-21)17-27(2,25)26)24-13-9-19(10-14-24)15-18-7-5-4-6-8-18;/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,22,23);1H
InChIKeyAIBSIGBLNUTHDL-UHFFFAOYSA-N
XLogP3.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 109414345
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109414572
4-benzylidene-N'-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415551
4-benzylidene-N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109414361
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 109415279
4-benzylidene-N-ethyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 109414911
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109414793
4-benzylidene-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 109414922
4-benzylidene-N'-(4-ethoxybutyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 109415437
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109414574
3-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414372

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 109415073) is 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(CS(C)(=O)=O)CC1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is AIBSIGBLNUTHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S.HI/c1-3-22-20(23-16-21(11-12-21)17-27(2,25)26)24-13-9-19(10-14-24)15-18-7-5-4-6-8-18;/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,22,23);1H.
What are the key properties of 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 517.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-ethyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109415073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).