N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide

C13H28IN3O2S — CID 111812137

IUPACN'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/CCS(=O)(=O)C(C)(C)C)C1.I
InChIInChI=1S/C13H27N3O2S.HI/c1-11-6-5-8-16(10-11)12(14)15-7-9-19(17,18)13(2,3)4;/h11H,5-10H2,1-4H3,(H2,14,15);1H
InChIKeyHKWFMXBZKRJHSW-UHFFFAOYSA-N
MW417.36 g/mol
LogP1.86
Rot. Bonds3

About N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111812137) has the molecular formula C13H28IN3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111812137
Molecular FormulaC13H28IN3O2S
Molecular Weight417.36 g/mol
Exact Mass417.09
IUPAC NameN'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/CCS(=O)(=O)C(C)(C)C)C1.I
InChIInChI=1S/C13H27N3O2S.HI/c1-11-6-5-8-16(10-11)12(14)15-7-9-19(17,18)13(2,3)4;/h11H,5-10H2,1-4H3,(H2,14,15);1H
InChIKeyHKWFMXBZKRJHSW-UHFFFAOYSA-N
XLogP1.86
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 51.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(cyclobutylmethylsulfonyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 86786540
N'-(2-tert-butylsulfanylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119119004
N'-[2-(cyclobutylmethylsulfonyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 86786541
N'-(2-tert-butylsulfonylethyl)thiomorpholine-4-carboximidamide
CID 111812180
N'-[2-(4-fluorophenyl)sulfonylethyl]-3-methylpiperidine-1-carboximidamide
CID 86779414
(3R)-3-methyl-N'-(2-methylsulfanylethyl)piperidine-1-carboximidamide
CID 100673266
N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 91642293
N'-[2-(diethylamino)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111022707
N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816125
ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 111025639
3-methyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111060279
3-methyl-N'-[3-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide
CID 111034873

Frequently Asked Questions

What is the IUPAC name of N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111812137) is N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCCN(/C(N)=N/CCS(=O)(=O)C(C)(C)C)C1.I.
What is the InChIKey of N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is HKWFMXBZKRJHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S.HI/c1-11-6-5-8-16(10-11)12(14)15-7-9-19(17,18)13(2,3)4;/h11H,5-10H2,1-4H3,(H2,14,15);1H.
What are the key properties of N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 417.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111812137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).