N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide

C23H26F3N3O — CID 118181775

IUPACN'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
SMILESC/N=C(\N=C(/C)c1ccc(N2CCCCC2)c(C)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C23H26F3N3O/c1-16-15-18(11-12-20(16)29-13-7-4-8-14-29)17(2)28-22(27-3)19-9-5-6-10-21(19)30-23(24,25)26/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3/b27-22-,28-17+
InChIKeyVAFOXIZCTGVADI-GTGTWALWSA-N
MW417.48 g/mol
LogP5.77
Rot. Bonds4

About N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide

N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide (PubChem CID 118181775) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
PubChem CID118181775
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC NameN'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
SMILESC/N=C(\N=C(/C)c1ccc(N2CCCCC2)c(C)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C23H26F3N3O/c1-16-15-18(11-12-20(16)29-13-7-4-8-14-29)17(2)28-22(27-3)19-9-5-6-10-21(19)30-23(24,25)26/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3/b27-22-,28-17+
InChIKeyVAFOXIZCTGVADI-GTGTWALWSA-N
XLogP5.77
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The IUPAC name of N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide (CID 118181775) is N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The canonical SMILES for N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide is C/N=C(\N=C(/C)c1ccc(N2CCCCC2)c(C)c1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The InChIKey is VAFOXIZCTGVADI-GTGTWALWSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-16-15-18(11-12-20(16)29-13-7-4-8-14-29)17(2)28-22(27-3)19-9-5-6-10-21(19)30-23(24,25)26/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3/b27-22-,28-17+.
What are the key properties of N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide has a molecular weight of 417.48 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide is sourced from PubChem (CID 118181775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).