1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C16H25F3N4O3S — CID 111559928

IUPAC1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCc1ccco1
InChIInChI=1S/C16H25F3N4O3S/c1-2-20-15(21-8-5-14-4-3-11-26-14)22-12-13-6-9-23(10-7-13)27(24,25)16(17,18)19/h3-4,11,13H,2,5-10,12H2,1H3,(H2,20,21,22)
InChIKeyKTJQNKUGBOOGJD-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.94
Rot. Bonds7

About 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559928) has the molecular formula C16H25F3N4O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559928
Molecular FormulaC16H25F3N4O3S
Molecular Weight410.46 g/mol
Exact Mass410.16
IUPAC Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCc1ccco1
InChIInChI=1S/C16H25F3N4O3S/c1-2-20-15(21-8-5-14-4-3-11-26-14)22-12-13-6-9-23(10-7-13)27(24,25)16(17,18)19/h3-4,11,13H,2,5-10,12H2,1H3,(H2,20,21,22)
InChIKeyKTJQNKUGBOOGJD-UHFFFAOYSA-N
XLogP1.94
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.94
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-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 110058638
1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559690
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560170
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559578
N-[2-[[N-ethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111559937
1-ethyl-3-(4-methylpentyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559562
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111982764
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111354618
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559928) is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCc1ccco1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is KTJQNKUGBOOGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O3S/c1-2-20-15(21-8-5-14-4-3-11-26-14)22-12-13-6-9-23(10-7-13)27(24,25)16(17,18)19/h3-4,11,13H,2,5-10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 410.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).