4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide

C15H28F3IN4O — CID 86778663

IUPAC4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)CC1.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-23-13-5-8-22(9-6-13)14(19-2)20-12-4-7-21(10-12)11-15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyGGDGRKONLPFNTF-UHFFFAOYSA-N
MW464.31 g/mol
LogP2.32
Rot. Bonds4

About 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 86778663) has the molecular formula C15H28F3IN4O and a molecular weight of 464.31 g/mol. Its IUPAC name is 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
PubChem CID86778663
Molecular FormulaC15H28F3IN4O
Molecular Weight464.31 g/mol
Exact Mass464.13
IUPAC Name4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)CC1.I
InChIInChI=1S/C15H27F3N4O.HI/c1-3-23-13-5-8-22(9-6-13)14(19-2)20-12-4-7-21(10-12)11-15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyGGDGRKONLPFNTF-UHFFFAOYSA-N
XLogP2.32
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide (CID 86778663) is 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N\C)NC2CCN(CC(F)(F)F)C2)CC1.I.
What is the InChIKey of 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is GGDGRKONLPFNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O.HI/c1-3-23-13-5-8-22(9-6-13)14(19-2)20-12-4-7-21(10-12)11-15(16,17)18;/h12-13H,3-11H2,1-2H3,(H,19,20);1H.
What are the key properties of 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 464.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 86778663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).