3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide

C16H22F3N3O2 — CID 111737351

IUPAC3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)N1CCC(COC)C1
InChIInChI=1S/C16H22F3N3O2/c1-20-15(22-8-7-12(10-22)11-23-2)21-9-13-5-3-4-6-14(13)24-16(17,18)19/h3-6,12H,7-11H2,1-2H3,(H,20,21)
InChIKeyTYSPYKRCSGPUAJ-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.63
Rot. Bonds5

About 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide

3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111737351) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111737351
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)N1CCC(COC)C1
InChIInChI=1S/C16H22F3N3O2/c1-20-15(22-8-7-12(10-22)11-23-2)21-9-13-5-3-4-6-14(13)24-16(17,18)19/h3-6,12H,7-11H2,1-2H3,(H,20,21)
InChIKeyTYSPYKRCSGPUAJ-UHFFFAOYSA-N
XLogP2.63
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.63
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

3-(methoxymethyl)-N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737005
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728170
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737048
N-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737691
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157111
2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848068
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527391

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111737351) is 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1OC(F)(F)F)N1CCC(COC)C1.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is TYSPYKRCSGPUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-20-15(22-8-7-12(10-22)11-23-2)21-9-13-5-3-4-6-14(13)24-16(17,18)19/h3-6,12H,7-11H2,1-2H3,(H,20,21).
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 345.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111737351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).