3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H31IN4O2S — CID 111724928

IUPAC3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-3-19-18(20-11-12-21-25(23,24)4-2)22-13-10-17(15-22)14-16-8-6-5-7-9-16;/h5-9,17,21H,3-4,10-15H2,1-2H3,(H,19,20);1H
InChIKeyJFRWIGGVWYAPKS-UHFFFAOYSA-N
MW494.44 g/mol
LogP2.07
Rot. Bonds8

About 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111724928) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111724928
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-3-19-18(20-11-12-21-25(23,24)4-2)22-13-10-17(15-22)14-16-8-6-5-7-9-16;/h5-9,17,21H,3-4,10-15H2,1-2H3,(H,19,20);1H
InChIKeyJFRWIGGVWYAPKS-UHFFFAOYSA-N
XLogP2.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]piperidine-1-carboximidamide
CID 111152474
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526123
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111724928) is 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNS(=O)(=O)CC)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JFRWIGGVWYAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-3-19-18(20-11-12-21-25(23,24)4-2)22-13-10-17(15-22)14-16-8-6-5-7-9-16;/h5-9,17,21H,3-4,10-15H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111724928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).