N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

C18H18F3N3O4 — CID 135659384

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)cc(OC)c1O
InChIInChI=1S/C18H18F3N3O4/c1-27-14-6-11(7-15(28-2)17(14)26)9-23-24-16(25)10-22-13-5-3-4-12(8-13)18(19,20)21/h3-9,22,26H,10H2,1-2H3,(H,24,25)/b23-9+
InChIKeyGZRJLTRHGVZIRN-NUGSKGIGSA-N
MW397.35 g/mol
LogP2.99
Rot. Bonds7

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 135659384) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID135659384
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)cc(OC)c1O
InChIInChI=1S/C18H18F3N3O4/c1-27-14-6-11(7-15(28-2)17(14)26)9-23-24-16(25)10-22-13-5-3-4-12(8-13)18(19,20)21/h3-9,22,26H,10H2,1-2H3,(H,24,25)/b23-9+
InChIKeyGZRJLTRHGVZIRN-NUGSKGIGSA-N
XLogP2.99
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 3474608
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 136852090
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135852666
N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 7929512
N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6902080
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-chloroanilino)acetamide
CID 136697648
N-[(3,4-dichlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2353624
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2353577
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methoxyanilino)acetamide
CID 135725870
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 137070113
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (CID 135659384) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is COc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is GZRJLTRHGVZIRN-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-27-14-6-11(7-15(28-2)17(14)26)9-23-24-16(25)10-22-13-5-3-4-12(8-13)18(19,20)21/h3-9,22,26H,10H2,1-2H3,(H,24,25)/b23-9+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 397.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 135659384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).