N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide

C22H18F3N3O3 — CID 135958470

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C22H18F3N3O3/c1-31-20-11-14(9-10-19(20)29)13-26-28-21(30)17-7-2-3-8-18(17)27-16-6-4-5-15(12-16)22(23,24)25/h2-13,27,29H,1H3,(H,28,30)/b26-13+
InChIKeyMRCDZMIWDYFOGZ-LGJNPRDNSA-N
MW429.40 g/mol
LogP4.93
Rot. Bonds6

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide (PubChem CID 135958470) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide
PubChem CID135958470
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C22H18F3N3O3/c1-31-20-11-14(9-10-19(20)29)13-26-28-21(30)17-7-2-3-8-18(17)27-16-6-4-5-15(12-16)22(23,24)25/h2-13,27,29H,1H3,(H,28,30)/b26-13+
InChIKeyMRCDZMIWDYFOGZ-LGJNPRDNSA-N
XLogP4.93
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-(3,4-dimethoxybenzylidene)-2-hydroxy-4-quinolinecarbohydrazide
CID 5347123
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
CID 46934681
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 135411842
N-(2-{[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]carbonyl}phenyl)-4-methoxybenzamide
CID 135510994
N'-(4-hydroxy-3-methoxybenzylidene)-2-(4-oxo-3(4H)-quinazolinyl)acetohydrazide
CID 135541141
N-(3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135693604
N-(4-{[2-(3-hydroxy-4-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 6875720
N-(4-{[2-(3-ethoxy-4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)cyclopropanecarboxamide
CID 135418714
N-(4-{[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 135418716
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135691281
2-[(2-hydroxy-3-methoxybenzylidene)amino]-N-phenylbenzamide
CID 631417
N-{4-[(1E)-1-{2-[(4-hydroxy-3-methoxyphenyl)carbonyl]hydrazinylidene}ethyl]phenyl}-2-phenylacetamide
CID 25237599

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide (CID 135958470) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide?
The InChIKey is MRCDZMIWDYFOGZ-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-31-20-11-14(9-10-19(20)29)13-26-28-21(30)17-7-2-3-8-18(17)27-16-6-4-5-15(12-16)22(23,24)25/h2-13,27,29H,1H3,(H,28,30)/b26-13+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide has a molecular weight of 429.40 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 135958470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).