3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide

C16H25N3O2S — CID 86778441

IUPAC3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2ccccc2CS(C)(=O)=O)C1
InChIInChI=1S/C16H25N3O2S/c1-13-6-5-9-19(11-13)16(17)18-10-14-7-3-4-8-15(14)12-22(2,20)21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H2,17,18)
InChIKeyVEDRAVMCTHVLPV-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.78
Rot. Bonds4

About 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide

3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 86778441) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID86778441
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/Cc2ccccc2CS(C)(=O)=O)C1
InChIInChI=1S/C16H25N3O2S/c1-13-6-5-9-19(11-13)16(17)18-10-14-7-3-4-8-15(14)12-22(2,20)21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H2,17,18)
InChIKeyVEDRAVMCTHVLPV-UHFFFAOYSA-N
XLogP1.78
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.78
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'}

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Related Compounds

N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111053491
N'-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111036311
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308
3-methyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111038144
3-methyl-N'-[(2-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 111063224
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111099970
N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848
N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111047450
N'-[(2,4-dimethylphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111051628
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 119146547
3-methyl-N'-(2-phenylethyl)piperidine-1-carboximidamide
CID 111022901

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide (CID 86778441) is 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/Cc2ccccc2CS(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is VEDRAVMCTHVLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-13-6-5-9-19(11-13)16(17)18-10-14-7-3-4-8-15(14)12-22(2,20)21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H2,17,18).
What are the key properties of 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 323.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 86778441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).