1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

C22H33IN6O2S — CID 111135724

IUPAC1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCN(c2ccccn2)CC1)NCCc1ccccc1.I
InChIInChI=1S/C22H32N6O2S.HI/c1-2-23-22(25-13-11-20-8-4-3-5-9-20)26-14-19-31(29,30)28-17-15-27(16-18-28)21-10-6-7-12-24-21;/h3-10,12H,2,11,13-19H2,1H3,(H2,23,25,26);1H
InChIKeyXHPFIBFQOZXHBY-UHFFFAOYSA-N
MW572.52 g/mol
LogP1.95
Rot. Bonds9

About 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide

1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (PubChem CID 111135724) has the molecular formula C22H33IN6O2S and a molecular weight of 572.52 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
PubChem CID111135724
Molecular FormulaC22H33IN6O2S
Molecular Weight572.52 g/mol
Exact Mass572.14
IUPAC Name1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCN(c2ccccn2)CC1)NCCc1ccccc1.I
InChIInChI=1S/C22H32N6O2S.HI/c1-2-23-22(25-13-11-20-8-4-3-5-9-20)26-14-19-31(29,30)28-17-15-27(16-18-28)21-10-6-7-12-24-21;/h3-10,12H,2,11,13-19H2,1H3,(H2,23,25,26);1H
InChIKeyXHPFIBFQOZXHBY-UHFFFAOYSA-N
XLogP1.95
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135562
1-benzyl-3-ethyl-1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 110950896
N-ethyl-3,5-dimethyl-N'-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111154228
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111170644
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111357667
1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111135008
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111636824
2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111219921
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833508
1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111162119
2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110948609
1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110990770

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (CID 111135724) is 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N1CCN(c2ccccn2)CC1)NCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The InChIKey is XHPFIBFQOZXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S.HI/c1-2-23-22(25-13-11-20-8-4-3-5-9-20)26-14-19-31(29,30)28-17-15-27(16-18-28)21-10-6-7-12-24-21;/h3-10,12H,2,11,13-19H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide has a molecular weight of 572.52 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111135724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).