N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide

C13H28IN3O2S — CID 109452094

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C13H27N3O2S.HI/c1-7-14-11(15-8-9-19(6,17)18)16-10-12(2,3)13(16,4)5;/h7-10H2,1-6H3,(H,14,15);1H
InChIKeyIWNVZVQBBHCUGB-UHFFFAOYSA-N
MW417.36 g/mol
LogP1.73
Rot. Bonds4

About N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide

N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide (PubChem CID 109452094) has the molecular formula C13H28IN3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
PubChem CID109452094
Molecular FormulaC13H28IN3O2S
Molecular Weight417.36 g/mol
Exact Mass417.09
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C13H27N3O2S.HI/c1-7-14-11(15-8-9-19(6,17)18)16-10-12(2,3)13(16,4)5;/h7-10H2,1-6H3,(H,14,15);1H
InChIKeyIWNVZVQBBHCUGB-UHFFFAOYSA-N
XLogP1.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 51.73
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'-(2,2-dimethyl-4-methylsulfonylbutyl)-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453099
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfanylethyl)azetidine-1-carboximidamide
CID 109453196
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454087
N-ethyl-N'-[2-(2-fluorophenyl)sulfonylethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453735
N'-[3-(dimethylamino)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454083
N'-[2-(diethylamino)ethyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454088
N,N-diethyl-3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109453823
methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate
CID 109452409
N-ethyl-2,2,3,3-tetramethyl-N'-[2-(4-methylsulfonylphenoxy)ethyl]azetidine-1-carboximidamide
CID 109451979
N-ethyl-2,2,3,3-tetramethyl-N'-(5,5,5-trifluoropentyl)azetidine-1-carboximidamide
CID 109452355
N'-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452772
N-ethyl-2,2,3,3-tetramethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)azetidine-1-carboximidamide;hydroiodide
CID 109452022

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide (CID 109452094) is N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide?
The InChIKey is IWNVZVQBBHCUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S.HI/c1-7-14-11(15-8-9-19(6,17)18)16-10-12(2,3)13(16,4)5;/h7-10H2,1-6H3,(H,14,15);1H.
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide?
N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide has a molecular weight of 417.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-(2-methylsulfonylethyl)azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109452094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).