N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H38IN5O2S — CID 111996288

IUPACN-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)N1CCC(CN2CCCCC2)C1.I
InChIInChI=1S/C18H37N5O2S.HI/c1-4-23(5-2)26(24,25)14-10-20-18(19-3)22-13-9-17(16-22)15-21-11-7-6-8-12-21;/h17H,4-16H2,1-3H3,(H,19,20);1H
InChIKeyXOYJBSVWZFYCFZ-UHFFFAOYSA-N
MW515.51 g/mol
LogP1.66
Rot. Bonds8

About N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111996288) has the molecular formula C18H38IN5O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111996288
Molecular FormulaC18H38IN5O2S
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC NameN-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)N1CCC(CN2CCCCC2)C1.I
InChIInChI=1S/C18H37N5O2S.HI/c1-4-23(5-2)26(24,25)14-10-20-18(19-3)22-13-9-17(16-22)15-21-11-7-6-8-12-21;/h17H,4-16H2,1-3H3,(H,19,20);1H
InChIKeyXOYJBSVWZFYCFZ-UHFFFAOYSA-N
XLogP1.66
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111996352
3-(diethylaminomethyl)-N-[2-(diethylsulfamoyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111996353
N-[2-(diethylsulfamoyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111979734
N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154325
N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734876
N-(2-cyclohexyl-2-hydroxyethyl)-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119155306
N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119156330
3-(methoxymethyl)-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143393
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737756
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119157692
N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 109406204

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111996288) is N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)N1CCC(CN2CCCCC2)C1.I.
What is the InChIKey of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XOYJBSVWZFYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2S.HI/c1-4-23(5-2)26(24,25)14-10-20-18(19-3)22-13-9-17(16-22)15-21-11-7-6-8-12-21;/h17H,4-16H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 515.51 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111996288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).