N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide

C17H27N3O2S — CID 111146048

IUPACN',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N1CCCC(C)C1
InChIInChI=1S/C17H27N3O2S/c1-14-5-4-10-20(12-14)17(18-2)19-11-15-6-8-16(9-7-15)13-23(3,21)22/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,19)
InChIKeyIILKNGRAIFZJET-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.04
Rot. Bonds4

About N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide

N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 111146048) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID111146048
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC NameN',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N1CCCC(C)C1
InChIInChI=1S/C17H27N3O2S/c1-14-5-4-10-20(12-14)17(18-2)19-11-15-6-8-16(9-7-15)13-23(3,21)22/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,19)
InChIKeyIILKNGRAIFZJET-UHFFFAOYSA-N
XLogP2.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.04
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'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526865
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N',3-dimethyl-N-[(3-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145047
N',3-dimethyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145517
N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145552
methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
CID 111145940
N-[2-(methanesulfonamido)ethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145038
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207411
N-[(5-ethylthiophen-2-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144482
N',3-dimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111144338
N',2,2,3,3-pentamethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]azetidine-1-carboximidamide
CID 109453616

Frequently Asked Questions

What is the IUPAC name of N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide (CID 111146048) is N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N1CCCC(C)C1.
What is the InChIKey of N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is IILKNGRAIFZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-14-5-4-10-20(12-14)17(18-2)19-11-15-6-8-16(9-7-15)13-23(3,21)22/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,19).
What are the key properties of N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide?
N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 337.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111146048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).