4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide

C13H25N3O2S — CID 111722097

IUPAC4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CC2(CS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C13H25N3O2S/c1-11-3-7-16(8-4-11)12(14)15-9-13(5-6-13)10-19(2,17)18/h11H,3-10H2,1-2H3,(H2,14,15)
InChIKeyJIBBDULFBRACJU-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.86
Rot. Bonds4

About 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide

4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide (PubChem CID 111722097) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide
PubChem CID111722097
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CC2(CS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C13H25N3O2S/c1-11-3-7-16(8-4-11)12(14)15-9-13(5-6-13)10-19(2,17)18/h11H,3-10H2,1-2H3,(H2,14,15)
InChIKeyJIBBDULFBRACJU-UHFFFAOYSA-N
XLogP0.86
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide (CID 111722097) is 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide is CC1CCN(/C(N)=N/CC2(CS(C)(=O)=O)CC2)CC1.
What is the InChIKey of 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide?
The InChIKey is JIBBDULFBRACJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-11-3-7-16(8-4-11)12(14)15-9-13(5-6-13)10-19(2,17)18/h11H,3-10H2,1-2H3,(H2,14,15).
What are the key properties of 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide?
4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide has a molecular weight of 287.43 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111722097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).