4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide

C23H30IN3O2S — CID 109414678

IUPAC4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C23H29N3O2S.HI/c1-24-23(25-15-12-19-8-10-22(11-9-19)29(2,27)28)26-16-13-21(14-17-26)18-20-6-4-3-5-7-20;/h3-11,18H,12-17H2,1-2H3,(H,24,25);1H
InChIKeyVELUMSZHUCVWER-UHFFFAOYSA-N
MW539.48 g/mol
LogP4.01
Rot. Bonds5

About 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide

4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109414678) has the molecular formula C23H30IN3O2S and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109414678
Molecular FormulaC23H30IN3O2S
Molecular Weight539.48 g/mol
Exact Mass539.11
IUPAC Name4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C23H29N3O2S.HI/c1-24-23(25-15-12-19-8-10-22(11-9-19)29(2,27)28)26-16-13-21(14-17-26)18-20-6-4-3-5-7-20;/h3-11,18H,12-17H2,1-2H3,(H,24,25);1H
InChIKeyVELUMSZHUCVWER-UHFFFAOYSA-N
XLogP4.01
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 54.01
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-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414663
4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414242
3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109414995
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
4-benzylidene-N-(3-methoxypropyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415037
4-benzylidene-N-(2-ethoxyethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415315
4-benzylidene-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-N'-methylpiperidine-1-carboximidamide
CID 109414302
3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109414472
4-benzylidene-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109415045
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109414496
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide (CID 109414678) is 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is VELUMSZHUCVWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S.HI/c1-24-23(25-15-12-19-8-10-22(11-9-19)29(2,27)28)26-16-13-21(14-17-26)18-20-6-4-3-5-7-20;/h3-11,18H,12-17H2,1-2H3,(H,24,25);1H.
What are the key properties of 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).