2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide

C11H25IN4O2S — CID 111063441

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCS(C)(=O)=O.I
InChIInChI=1S/C11H24N4O2S.HI/c1-3-15-7-4-5-10(15)9-14-11(12)13-6-8-18(2,16)17;/h10H,3-9H2,1-2H3,(H3,12,13,14);1H
InChIKeyZYSHLWJJINBWDV-UHFFFAOYSA-N
MW404.32 g/mol
LogP0.04
Rot. Bonds6

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111063441) has the molecular formula C11H25IN4O2S and a molecular weight of 404.32 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111063441
Molecular FormulaC11H25IN4O2S
Molecular Weight404.32 g/mol
Exact Mass404.07
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCS(C)(=O)=O.I
InChIInChI=1S/C11H24N4O2S.HI/c1-3-15-7-4-5-10(15)9-14-11(12)13-6-8-18(2,16)17;/h10H,3-9H2,1-2H3,(H3,12,13,14);1H
InChIKeyZYSHLWJJINBWDV-UHFFFAOYSA-N
XLogP0.04
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 50.04
H-Bond Donors ≤ 52
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

1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111085782
1-(2-tert-butylsulfinylethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111811457
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085448
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111099190
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111063441) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCS(C)(=O)=O.I.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is ZYSHLWJJINBWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O2S.HI/c1-3-15-7-4-5-10(15)9-14-11(12)13-6-8-18(2,16)17;/h10H,3-9H2,1-2H3,(H3,12,13,14);1H.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 404.32 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111063441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).