N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H26F3IN4O2 — CID 111728170

IUPACN'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C18H25F3N4O2.HI/c1-22-17(25-7-6-15(13-25)24-8-10-26-11-9-24)23-12-14-4-2-3-5-16(14)27-18(19,20)21;/h2-5,15H,6-13H2,1H3,(H,22,23);1H
InChIKeyKOSHCTUPRNWBEV-UHFFFAOYSA-N
MW514.33 g/mol
LogP2.69
Rot. Bonds4

About N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111728170) has the molecular formula C18H26F3IN4O2 and a molecular weight of 514.33 g/mol. Its IUPAC name is N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111728170
Molecular FormulaC18H26F3IN4O2
Molecular Weight514.33 g/mol
Exact Mass514.11
IUPAC NameN'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C18H25F3N4O2.HI/c1-22-17(25-7-6-15(13-25)24-8-10-26-11-9-24)23-12-14-4-2-3-5-16(14)27-18(19,20)21;/h2-5,15H,6-13H2,1H3,(H,22,23);1H
InChIKeyKOSHCTUPRNWBEV-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727886
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727932
N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726636
3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111737351
N-[(2,4-dimethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728140
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157007
N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725875
N'-methyl-3-morpholin-4-yl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726700
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726385
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727137
N'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111728170) is N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1OC(F)(F)F)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KOSHCTUPRNWBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2.HI/c1-22-17(25-7-6-15(13-25)24-8-10-26-11-9-24)23-12-14-4-2-3-5-16(14)27-18(19,20)21;/h2-5,15H,6-13H2,1H3,(H,22,23);1H.
What are the key properties of N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 514.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111728170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).