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

C12H24F3IN4O2S — CID 111559791

IUPAC3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)C.I
InChIInChI=1S/C12H23F3N4O2S.HI/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);1H
InChIKeyZPBDMMQSUWLVIZ-UHFFFAOYSA-N
MW472.32 g/mol
LogP1.69
Rot. Bonds4

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

3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559791) has the molecular formula C12H24F3IN4O2S and a molecular weight of 472.32 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559791
Molecular FormulaC12H24F3IN4O2S
Molecular Weight472.32 g/mol
Exact Mass472.06
IUPAC Name3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)C.I
InChIInChI=1S/C12H23F3N4O2S.HI/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);1H
InChIKeyZPBDMMQSUWLVIZ-UHFFFAOYSA-N
XLogP1.69
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 51.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559792
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
N-[2-[[N-ethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111559937
1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306
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-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443
1-ethyl-3-(4-methylpentyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559562
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-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
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;hydroiodide?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559791) is 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N(C)C.I.
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZPBDMMQSUWLVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2S.HI/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);1H.
What are the key properties of 3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 472.32 g/mol, XLogP of 1.69, 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;hydroiodide is sourced from PubChem (CID 111559791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).