1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide

C12H22F3IN4O2S — CID 86781178

IUPAC1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC=CC/N=C(\NCC)NC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C12H21F3N4O2S.HI/c1-3-7-17-11(16-4-2)18-10-5-8-19(9-6-10)22(20,21)12(13,14)15;/h3,10H,1,4-9H2,2H3,(H2,16,17,18);1H
InChIKeyZXWZNPOCVNTNAH-UHFFFAOYSA-N
MW470.30 g/mol
LogP1.66
Rot. Bonds5

About 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 86781178) has the molecular formula C12H22F3IN4O2S and a molecular weight of 470.30 g/mol. Its IUPAC name is 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID86781178
Molecular FormulaC12H22F3IN4O2S
Molecular Weight470.30 g/mol
Exact Mass470.05
IUPAC Name1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
SMILESC=CC/N=C(\NCC)NC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C12H21F3N4O2S.HI/c1-3-7-17-11(16-4-2)18-10-5-8-19(9-6-10)22(20,21)12(13,14)15;/h3,10H,1,4-9H2,2H3,(H2,16,17,18);1H
InChIKeyZXWZNPOCVNTNAH-UHFFFAOYSA-N
XLogP1.66
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110980591
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-prop-2-enylguanidine
CID 111316428
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111992271
N-cyclopropyl-4-[[N-ethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]butanamide
CID 111560158
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
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-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide (CID 86781178) is 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide is C=CC/N=C(\NCC)NC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is ZXWZNPOCVNTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O2S.HI/c1-3-7-17-11(16-4-2)18-10-5-8-19(9-6-10)22(20,21)12(13,14)15;/h3,10H,1,4-9H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 470.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 86781178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).