N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide

C16H33N3O2S — CID 111743785

IUPACN-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCC(C(CC)CC)C1
InChIInChI=1S/C16H33N3O2S/c1-5-14(6-2)15-9-11-19(13-15)16(17-7-3)18-10-12-22(20,21)8-4/h14-15H,5-13H2,1-4H3,(H,17,18)
InChIKeyJWGBFSHGEJKOFQ-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.14
Rot. Bonds8

About N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide

N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide (PubChem CID 111743785) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
PubChem CID111743785
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC NameN-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCC(C(CC)CC)C1
InChIInChI=1S/C16H33N3O2S/c1-5-14(6-2)15-9-11-19(13-15)16(17-7-3)18-10-12-22(20,21)8-4/h14-15H,5-13H2,1-4H3,(H,17,18)
InChIKeyJWGBFSHGEJKOFQ-UHFFFAOYSA-N
XLogP2.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 52.14
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-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743887
3-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111744151
2-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111744031
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743975
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744015
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743986
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733871
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744067
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395607
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide (CID 111743785) is N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)CC)N1CCC(C(CC)CC)C1.
What is the InChIKey of N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The InChIKey is JWGBFSHGEJKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-5-14(6-2)15-9-11-19(13-15)16(17-7-3)18-10-12-22(20,21)8-4/h14-15H,5-13H2,1-4H3,(H,17,18).
What are the key properties of N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide has a molecular weight of 331.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).