1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C15H32IN5O3S — CID 111929110

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C15H31N5O3S.HI/c1-4-16-15(18-13-14(21)20-11-6-7-12-20)17-9-8-10-19(3)24(22,23)5-2;/h4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyLIJXWHBUIWJFRF-UHFFFAOYSA-N
MW489.42 g/mol
LogP0.45
Rot. Bonds9

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111929110) has the molecular formula C15H32IN5O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111929110
Molecular FormulaC15H32IN5O3S
Molecular Weight489.42 g/mol
Exact Mass489.13
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C15H31N5O3S.HI/c1-4-16-15(18-13-14(21)20-11-6-7-12-20)17-9-8-10-19(3)24(22,23)5-2;/h4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyLIJXWHBUIWJFRF-UHFFFAOYSA-N
XLogP0.45
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929111
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929188
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
1-ethyl-3-(2-methylsulfonylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929069
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929020
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111627205
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111389814
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929378
1-ethyl-3-(5-methylhexyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111579811
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111573459

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111929110) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is LIJXWHBUIWJFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O3S.HI/c1-4-16-15(18-13-14(21)20-11-6-7-12-20)17-9-8-10-19(3)24(22,23)5-2;/h4-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111929110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).