N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C22H19F3N4O3 — CID 135968236

IUPACN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCCOc1cccc(/C=N/NC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1O
InChIInChI=1S/C22H19F3N4O3/c1-2-32-18-5-3-4-15(20(18)30)13-27-29-21(31)14-6-8-16(9-7-14)28-17-10-11-26-19(12-17)22(23,24)25/h3-13,30H,2H2,1H3,(H,26,28)(H,29,31)/b27-13+
InChIKeyVNRNRMLXMOUHGD-UVHMKAGCSA-N
MW444.41 g/mol
LogP4.71
Rot. Bonds7

About N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 135968236) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID135968236
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCCOc1cccc(/C=N/NC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1O
InChIInChI=1S/C22H19F3N4O3/c1-2-32-18-5-3-4-15(20(18)30)13-27-29-21(31)14-6-8-16(9-7-14)28-17-10-11-26-19(12-17)22(23,24)25/h3-13,30H,2H2,1H3,(H,26,28)(H,29,31)/b27-13+
InChIKeyVNRNRMLXMOUHGD-UVHMKAGCSA-N
XLogP4.71
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'-(3-Ethoxy-2-hydroxybenzylidene)nicotinohydrazide
CID 135533166
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135642283
2-ethoxy-4-[(Z)-{2-[(6-methylpyridin-3-yl)carbonyl]hydrazinylidene}methyl]phenyl 4-fluorobenzoate
CID 5497759
N'-[(E)-(3-Ethoxy-2-hydroxyphenyl)methylidene]-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135455146
N''-[(E)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(3-pyridyl)cinchoninohydrazide
CID 135510247
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(1H-pyrrol-1-yl)benzohydrazide
CID 135640944
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-2-ylquinoline-4-carboxamide
CID 135666039
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968234
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968235
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 135968238
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968270
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968274

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 135968236) is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CCOc1cccc(/C=N/NC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is VNRNRMLXMOUHGD-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-2-32-18-5-3-4-15(20(18)30)13-27-29-21(31)14-6-8-16(9-7-14)28-17-10-11-26-19(12-17)22(23,24)25/h3-13,30H,2H2,1H3,(H,26,28)(H,29,31)/b27-13+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 444.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 135968236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).