1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine

C14H27F3N4O2S — CID 111992271

IUPAC1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1
InChIInChI=1S/C14H27F3N4O2S/c1-3-11-24(22,23)21-9-5-12(6-10-21)20-13(18-4-2)19-8-7-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyQCGZRGWRMFYTPI-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.70
Rot. Bonds7

About 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111992271) has the molecular formula C14H27F3N4O2S and a molecular weight of 372.46 g/mol. Its IUPAC name is 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111992271
Molecular FormulaC14H27F3N4O2S
Molecular Weight372.46 g/mol
Exact Mass372.18
IUPAC Name1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1
InChIInChI=1S/C14H27F3N4O2S/c1-3-11-24(22,23)21-9-5-12(6-10-21)20-13(18-4-2)19-8-7-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyQCGZRGWRMFYTPI-UHFFFAOYSA-N
XLogP1.70
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111991796
2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111991736
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 111990315
1-ethyl-3-(4-methylcyclohexyl)-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111256712
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine
CID 109404981
1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 86781178
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077022
1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111992588
1-ethyl-2-(2-ethylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318278

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine (CID 111992271) is 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine is CCCS(=O)(=O)N1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1.
What is the InChIKey of 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is QCGZRGWRMFYTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O2S/c1-3-11-24(22,23)21-9-5-12(6-10-21)20-13(18-4-2)19-8-7-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 372.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111992271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).