1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

C19H33N5O2S — CID 111568049

IUPAC1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C19H33N5O2S/c1-4-17-9-5-6-12-24(17)13-11-22-19(20-2)23-15-16-8-7-10-18(14-16)27(25,26)21-3/h7-8,10,14,17,21H,4-6,9,11-13,15H2,1-3H3,(H2,20,22,23)
InChIKeyUWAXXFFONFWGMX-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.52
Rot. Bonds8

About 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111568049) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111568049
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCC1CCCCN1CCN/C(=N\C)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C19H33N5O2S/c1-4-17-9-5-6-12-24(17)13-11-22-19(20-2)23-15-16-8-7-10-18(14-16)27(25,26)21-3/h7-8,10,14,17,21H,4-6,9,11-13,15H2,1-3H3,(H2,20,22,23)
InChIKeyUWAXXFFONFWGMX-UHFFFAOYSA-N
XLogP1.52
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.52
H-Bond Donors ≤ 53
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-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568758
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164
(2R)-2-ethyl-N-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxamide
CID 94031215
(2S)-2-ethyl-N-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxamide
CID 94031216
2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111568050
N-ethyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111568142
N-cyclopropyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111567623
N-benzyl-2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111567572
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111568523
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111568569
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111568152

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111568049) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is CCC1CCCCN1CCN/C(=N\C)NCc1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is UWAXXFFONFWGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-4-17-9-5-6-12-24(17)13-11-22-19(20-2)23-15-16-8-7-10-18(14-16)27(25,26)21-3/h7-8,10,14,17,21H,4-6,9,11-13,15H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 395.57 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111568049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).