2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C15H28F3IN4O — CID 109382059

IUPAC2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-19-14(21(2)8-12-5-7-23-10-12)20-13-4-6-22(9-13)11-15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyKQEWGLBMGGMEBC-UHFFFAOYSA-N
MW464.31 g/mol
LogP2.17
Rot. Bonds5

About 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 109382059) has the molecular formula C15H28F3IN4O and a molecular weight of 464.31 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID109382059
Molecular FormulaC15H28F3IN4O
Molecular Weight464.31 g/mol
Exact Mass464.13
IUPAC Name2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CC1CCOC1.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-19-14(21(2)8-12-5-7-23-10-12)20-13-4-6-22(9-13)11-15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyKQEWGLBMGGMEBC-UHFFFAOYSA-N
XLogP2.17
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 52.17
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

[(3S)-1-[2-[ethyl-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]ethyl]pyrrolidin-3-yl]methyl hypoiodite
CID 141870800
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109381655
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109381656
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381969
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381970
2-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109382060
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383351
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383352
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109383917
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109383918
1,2-Dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384488
1,2-Dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384489

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 109382059) is 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is KQEWGLBMGGMEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O.HI/c1-3-19-14(21(2)8-12-5-7-23-10-12)20-13-4-6-22(9-13)11-15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 464.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 109382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).