N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide

C21H25F3N4O2 — CID 109481092

IUPACN'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C21H25F3N4O2/c1-15-5-3-4-6-17(15)18-13-28(9-10-29-18)20(25-2)27-12-16-7-8-19(26-11-16)30-14-21(22,23)24/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,25,27)
InChIKeyJYENVBDIIUEXLB-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.48
Rot. Bonds5

About N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide

N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide (PubChem CID 109481092) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
PubChem CID109481092
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C21H25F3N4O2/c1-15-5-3-4-6-17(15)18-13-28(9-10-29-18)20(25-2)27-12-16-7-8-19(26-11-16)30-14-21(22,23)24/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,25,27)
InChIKeyJYENVBDIIUEXLB-UHFFFAOYSA-N
XLogP3.48
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.48
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'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480032
N'-methyl-2-(2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
CID 109480828
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480916
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480348
N',3,5-trimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154600
N'-methyl-3-morpholin-4-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725876
N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110960663
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111740624
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479945
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480848
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481859
N'-methyl-2-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine-4-carboximidamide
CID 109481243

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide (CID 109481092) is N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide is C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCOC(c2ccccc2C)C1.
What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide?
The InChIKey is JYENVBDIIUEXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-15-5-3-4-6-17(15)18-13-28(9-10-29-18)20(25-2)27-12-16-7-8-19(26-11-16)30-14-21(22,23)24/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,25,27).
What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide?
N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide has a molecular weight of 422.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-(2-methylphenyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 109481092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).