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

C20H35IN6O2S — CID 111256682

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC1CCC(C)CC1.I
InChIInChI=1S/C20H34N6O2S.HI/c1-17-6-8-18(9-7-17)24-20(21-2)23-11-16-29(27,28)26-14-12-25(13-15-26)19-5-3-4-10-22-19;/h3-5,10,17-18H,6-9,11-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyOVTMDMZPMKPUMY-UHFFFAOYSA-N
MW550.51 g/mol
LogP1.90
Rot. Bonds6

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

2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (PubChem CID 111256682) has the molecular formula C20H35IN6O2S and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
PubChem CID111256682
Molecular FormulaC20H35IN6O2S
Molecular Weight550.51 g/mol
Exact Mass550.16
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC1CCC(C)CC1.I
InChIInChI=1S/C20H34N6O2S.HI/c1-17-6-8-18(9-7-17)24-20(21-2)23-11-16-29(27,28)26-14-12-25(13-15-26)19-5-3-4-10-22-19;/h3-5,10,17-18H,6-9,11-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyOVTMDMZPMKPUMY-UHFFFAOYSA-N
XLogP1.90
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 51.90
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-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110990770
1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111162119
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111636824
2-methyl-1-(1-phenylethyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110948609
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111937938
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
1-propylsulfonyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]piperidine-2-carboxamide
CID 55835325
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256664
2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111256276
N-ethyl-3,5-dimethyl-N'-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111154228
1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111135724
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256860

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide (CID 111256682) is 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)NC1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
The InChIKey is OVTMDMZPMKPUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2S.HI/c1-17-6-8-18(9-7-17)24-20(21-2)23-11-16-29(27,28)26-14-12-25(13-15-26)19-5-3-4-10-22-19;/h3-5,10,17-18H,6-9,11-16H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide?
2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide has a molecular weight of 550.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).