N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C14H30IN3O2S — CID 111734876

IUPACN-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C14H29N3O2S.HI/c1-5-20(18,19)9-7-16-14(15-4)17-8-6-13(11-17)10-12(2)3;/h12-13H,5-11H2,1-4H3,(H,15,16);1H
InChIKeyCHGBZFURHREEGB-UHFFFAOYSA-N
MW431.38 g/mol
LogP1.98
Rot. Bonds6

About N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734876) has the molecular formula C14H30IN3O2S and a molecular weight of 431.38 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111734876
Molecular FormulaC14H30IN3O2S
Molecular Weight431.38 g/mol
Exact Mass431.11
IUPAC NameN-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C14H29N3O2S.HI/c1-5-20(18,19)9-7-16-14(15-4)17-8-6-13(11-17)10-12(2)3;/h12-13H,5-11H2,1-4H3,(H,15,16);1H
InChIKeyCHGBZFURHREEGB-UHFFFAOYSA-N
XLogP1.98
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 51.98
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-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733964
N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734122
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734420
N-(2-ethylsulfonylethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210016
N-(3-ethoxypropyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734385
N-[7-(dimethylamino)heptyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734548
tert-butyl N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111734082
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734909
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734430
N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733982
N'-methyl-3-(2-methylpropyl)-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111734751

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111734876) is N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CHGBZFURHREEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S.HI/c1-5-20(18,19)9-7-16-14(15-4)17-8-6-13(11-17)10-12(2)3;/h12-13H,5-11H2,1-4H3,(H,15,16);1H.
What are the key properties of N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 431.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).