3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine

C14H27F3N4O — CID 109383352

IUPAC3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C14H27F3N4O/c1-4-18-13(21(3)9-12-5-8-22-10-12)19-6-7-20(2)11-14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyJTTQAGZPFRPSKZ-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.41
Rot. Bonds7

About 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383352) has the molecular formula C14H27F3N4O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383352
Molecular FormulaC14H27F3N4O
Molecular Weight324.39 g/mol
Exact Mass324.21
IUPAC Name3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C14H27F3N4O/c1-4-18-13(21(3)9-12-5-8-22-10-12)19-6-7-20(2)11-14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyJTTQAGZPFRPSKZ-UHFFFAOYSA-N
XLogP1.41
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.41
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

[(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;hydroiodide
CID 109382059
2-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109382060
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383351
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109383352) is 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCN(C)CC(F)(F)F)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is JTTQAGZPFRPSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O/c1-4-18-13(21(3)9-12-5-8-22-10-12)19-6-7-20(2)11-14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 324.39 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).