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

C17H27F3N4O3S — CID 110058638

IUPAC2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
SMILESCCCC/N=C(\NCCc1ccco1)NC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H27F3N4O3S/c1-2-3-9-21-16(22-10-6-15-5-4-13-27-15)23-14-7-11-24(12-8-14)28(25,26)17(18,19)20/h4-5,13-14H,2-3,6-12H2,1H3,(H2,21,22,23)
InChIKeyNDWQJKFETPMWCR-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.47
Rot. Bonds8

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

2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine (PubChem CID 110058638) has the molecular formula C17H27F3N4O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
PubChem CID110058638
Molecular FormulaC17H27F3N4O3S
Molecular Weight424.49 g/mol
Exact Mass424.18
IUPAC Name2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
SMILESCCCC/N=C(\NCCc1ccco1)NC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H27F3N4O3S/c1-2-3-9-21-16(22-10-6-15-5-4-13-27-15)23-14-7-11-24(12-8-14)28(25,26)17(18,19)20/h4-5,13-14H,2-3,6-12H2,1H3,(H2,21,22,23)
InChIKeyNDWQJKFETPMWCR-UHFFFAOYSA-N
XLogP2.47
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620
2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110056439
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110054174
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056024
2-butyl-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxycyclohexyl)guanidine
CID 110060706
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110054598
1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110059677
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110056465
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine (CID 110058638) is 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine is CCCC/N=C(\NCCc1ccco1)NC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine?
The InChIKey is NDWQJKFETPMWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O3S/c1-2-3-9-21-16(22-10-6-15-5-4-13-27-15)23-14-7-11-24(12-8-14)28(25,26)17(18,19)20/h4-5,13-14H,2-3,6-12H2,1H3,(H2,21,22,23).
What are the key properties of 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine?
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine has a molecular weight of 424.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 110058638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).