N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide

C21H24F3N3O2 — CID 157024218

IUPACN-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O2/c1-13-7-6-8-17(20(25-4)27-28-5)18(13)12-29-26-15(3)16-10-9-14(2)19(11-16)21(22,23)24/h6-11H,12H2,1-5H3,(H,25,27)/b26-15+
InChIKeyMAWFMYSFFUWEIM-CVKSISIWSA-N
MW407.44 g/mol
LogP4.79
Rot. Bonds6

About N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide

N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide (PubChem CID 157024218) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
PubChem CID157024218
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC NameN-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O2/c1-13-7-6-8-17(20(25-4)27-28-5)18(13)12-29-26-15(3)16-10-9-14(2)19(11-16)21(22,23)24/h6-11H,12H2,1-5H3,(H,25,27)/b26-15+
InChIKeyMAWFMYSFFUWEIM-CVKSISIWSA-N
XLogP4.79
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.79
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
The IUPAC name of N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide (CID 157024218) is N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
The canonical SMILES for N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide is C/N=C(\NOC)c1cccc(C)c1CO/N=C(\C)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
The InChIKey is MAWFMYSFFUWEIM-CVKSISIWSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-13-7-6-8-17(20(25-4)27-28-5)18(13)12-29-26-15(3)16-10-9-14(2)19(11-16)21(22,23)24/h6-11H,12H2,1-5H3,(H,25,27)/b26-15+.
What are the key properties of N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide has a molecular weight of 407.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N',3-dimethyl-2-[[(E)-1-[4-methyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 157024218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).