1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine

C19H34N6O2S — CID 111162119

IUPAC1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
SMILESCCCCCCN/C(=N\C)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H34N6O2S/c1-3-4-5-7-11-22-19(20-2)23-12-17-28(26,27)25-15-13-24(14-16-25)18-9-6-8-10-21-18/h6,8-10H,3-5,7,11-17H2,1-2H3,(H2,20,22,23)
InChIKeyRAKHULFJACEKRR-UHFFFAOYSA-N
MW410.59 g/mol
LogP1.28
Rot. Bonds10

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

1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine (PubChem CID 111162119) has the molecular formula C19H34N6O2S and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
PubChem CID111162119
Molecular FormulaC19H34N6O2S
Molecular Weight410.59 g/mol
Exact Mass410.25
IUPAC Name1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
SMILESCCCCCCN/C(=N\C)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H34N6O2S/c1-3-4-5-7-11-22-19(20-2)23-12-17-28(26,27)25-15-13-24(14-16-25)18-9-6-8-10-21-18/h6,8-10H,3-5,7,11-17H2,1-2H3,(H2,20,22,23)
InChIKeyRAKHULFJACEKRR-UHFFFAOYSA-N
XLogP1.28
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111636824
1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110990770
2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111256682
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
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
2-ethyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]butanamide
CID 42438782
1-(3-methylsulfanylpropyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076706
1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840
2-(2-ethoxyphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55838125
1-(4-ethylphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]thiourea
CID 43076716
1-ethyl-3-(2-phenylethyl)-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111135724

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
The IUPAC name of 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine (CID 111162119) is 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine.
What is the SMILES notation for 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
The canonical SMILES for 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine is CCCCCCN/C(=N\C)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
The InChIKey is RAKHULFJACEKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2S/c1-3-4-5-7-11-22-19(20-2)23-12-17-28(26,27)25-15-13-24(14-16-25)18-9-6-8-10-21-18/h6,8-10H,3-5,7,11-17H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine?
1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine has a molecular weight of 410.59 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine is sourced from PubChem (CID 111162119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).