1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine

C19H32FN5O2S — CID 111992571

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C19H32FN5O2S/c1-4-25(5-2)28(26,27)14-11-22-19(21-3)23-17-9-12-24(13-10-17)18-8-6-7-16(20)15-18/h6-8,15,17H,4-5,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyFKEQDYYRCQNPNO-UHFFFAOYSA-N
MW413.56 g/mol
LogP1.63
Rot. Bonds8

About 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine

1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine (PubChem CID 111992571) has the molecular formula C19H32FN5O2S and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine
PubChem CID111992571
Molecular FormulaC19H32FN5O2S
Molecular Weight413.56 g/mol
Exact Mass413.23
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C19H32FN5O2S/c1-4-25(5-2)28(26,27)14-11-22-19(21-3)23-17-9-12-24(13-10-17)18-8-6-7-16(20)15-18/h6-8,15,17H,4-5,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyFKEQDYYRCQNPNO-UHFFFAOYSA-N
XLogP1.63
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 51.63
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-(1-cyclopropylpiperidin-4-yl)-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111989885
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993074
1-(1-cyclopropylpiperidin-4-yl)-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111989884
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760237
1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992629
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109405412
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 109462606
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111992616
1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 75512867
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-fluorophenyl)piperidin-4-yl]-3-(2-hydroxyethyl)urea
CID 111437646
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine (CID 111992571) is 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine is CCN(CC)S(=O)(=O)CCN/C(=N\C)NC1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine?
The InChIKey is FKEQDYYRCQNPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5O2S/c1-4-25(5-2)28(26,27)14-11-22-19(21-3)23-17-9-12-24(13-10-17)18-8-6-7-16(20)15-18/h6-8,15,17H,4-5,9-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine?
1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine has a molecular weight of 413.56 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine is sourced from PubChem (CID 111992571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).