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

C18H34F3N5O2S — CID 111559578

IUPAC1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCC1CCN(C)CC1
InChIInChI=1S/C18H34F3N5O2S/c1-3-22-17(23-9-4-15-5-10-25(2)11-6-15)24-14-16-7-12-26(13-8-16)29(27,28)18(19,20)21/h15-16H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeySUBMIDPVWULHMS-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.84
Rot. Bonds7

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

1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559578) has the molecular formula C18H34F3N5O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559578
Molecular FormulaC18H34F3N5O2S
Molecular Weight441.56 g/mol
Exact Mass441.24
IUPAC Name1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCC1CCN(C)CC1
InChIInChI=1S/C18H34F3N5O2S/c1-3-22-17(23-9-4-15-5-10-25(2)11-6-15)24-14-16-7-12-26(13-8-16)29(27,28)18(19,20)21/h15-16H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeySUBMIDPVWULHMS-UHFFFAOYSA-N
XLogP1.84
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.84
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

1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306
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-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559711
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
N-cyclopropyl-4-[[N-ethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]butanamide
CID 111560158
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-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559419

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559578) is 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCC1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is SUBMIDPVWULHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2S/c1-3-22-17(23-9-4-15-5-10-25(2)11-6-15)24-14-16-7-12-26(13-8-16)29(27,28)18(19,20)21/h15-16H,3-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 441.56 g/mol, XLogP of 1.84, 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-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).