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

C12H23F3N4O2S — CID 111559792

IUPAC3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C12H23F3N4O2S/c1-4-16-11(18(2)3)17-9-10-5-7-19(8-6-10)22(20,21)12(13,14)15/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyQKZAITHMXJWFIS-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.08
Rot. Bonds4

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

3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559792) has the molecular formula C12H23F3N4O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559792
Molecular FormulaC12H23F3N4O2S
Molecular Weight344.40 g/mol
Exact Mass344.15
IUPAC Name3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C12H23F3N4O2S/c1-4-16-11(18(2)3)17-9-10-5-7-19(8-6-10)22(20,21)12(13,14)15/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyQKZAITHMXJWFIS-UHFFFAOYSA-N
XLogP1.08
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
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

3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559791
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-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559578
2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111559806
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559419
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559711
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559690

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559792) is 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)C.
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is QKZAITHMXJWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2S/c1-4-16-11(18(2)3)17-9-10-5-7-19(8-6-10)22(20,21)12(13,14)15/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 344.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).