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

C15H31N3O2S — CID 111743887

IUPACN-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCC(C(CC)CC)C1
InChIInChI=1S/C15H31N3O2S/c1-5-13(6-2)14-8-10-18(12-14)15(16-7-3)17-9-11-21(4,19)20/h13-14H,5-12H2,1-4H3,(H,16,17)
InChIKeyMYCSCWNIKWCHFY-UHFFFAOYSA-N
MW317.50 g/mol
LogP1.75
Rot. Bonds7

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

N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide (PubChem CID 111743887) has the molecular formula C15H31N3O2S and a molecular weight of 317.50 g/mol. Its IUPAC name is N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
PubChem CID111743887
Molecular FormulaC15H31N3O2S
Molecular Weight317.50 g/mol
Exact Mass317.21
IUPAC NameN-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCC(C(CC)CC)C1
InChIInChI=1S/C15H31N3O2S/c1-5-13(6-2)14-8-10-18(12-14)15(16-7-3)17-9-11-21(4,19)20/h13-14H,5-12H2,1-4H3,(H,16,17)
InChIKeyMYCSCWNIKWCHFY-UHFFFAOYSA-N
XLogP1.75
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 51.75
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-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785
3-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111744151
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743975
2-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111744031
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743986
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744015
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744067

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide (CID 111743887) is N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCS(C)(=O)=O)N1CCC(C(CC)CC)C1.
What is the InChIKey of N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The InChIKey is MYCSCWNIKWCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S/c1-5-13(6-2)14-8-10-18(12-14)15(16-7-3)17-9-11-21(4,19)20/h13-14H,5-12H2,1-4H3,(H,16,17).
What are the key properties of N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide has a molecular weight of 317.50 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).