1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C13H28N4O2S — CID 111416549

IUPAC1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)NCCN1CCCCC1
InChIInChI=1S/C13H28N4O2S/c1-3-20(18,19)12-8-16-13(14-2)15-7-11-17-9-5-4-6-10-17/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyVJLOPRDWPUHWLY-UHFFFAOYSA-N
MW304.46 g/mol
LogP0.07
Rot. Bonds7

About 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111416549) has the molecular formula C13H28N4O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111416549
Molecular FormulaC13H28N4O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC Name1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)NCCN1CCCCC1
InChIInChI=1S/C13H28N4O2S/c1-3-20(18,19)12-8-16-13(14-2)15-7-11-17-9-5-4-6-10-17/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyVJLOPRDWPUHWLY-UHFFFAOYSA-N
XLogP0.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.07
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'}

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Related Compounds

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416367
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833647
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415817
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939744
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787580
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416482
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111416549) is 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is CCS(=O)(=O)CCN/C(=N\C)NCCN1CCCCC1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is VJLOPRDWPUHWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S/c1-3-20(18,19)12-8-16-13(14-2)15-7-11-17-9-5-4-6-10-17/h3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 304.46 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111416549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).