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

C17H15BrF3N3O3 — CID 135576672

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)cc(Br)c1O
InChIInChI=1S/C17H15BrF3N3O3/c1-27-14-6-10(5-13(18)16(14)26)8-23-24-15(25)9-22-12-4-2-3-11(7-12)17(19,20)21/h2-8,22,26H,9H2,1H3,(H,24,25)/b23-8+
InChIKeyRKPLMRFSUSZNKH-LIMNOBDPSA-N
MW446.22 g/mol
LogP3.74
Rot. Bonds6

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

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 135576672) has the molecular formula C17H15BrF3N3O3 and a molecular weight of 446.22 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID135576672
Molecular FormulaC17H15BrF3N3O3
Molecular Weight446.22 g/mol
Exact Mass445.02
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)cc(Br)c1O
InChIInChI=1S/C17H15BrF3N3O3/c1-27-14-6-10(5-13(18)16(14)26)8-23-24-15(25)9-22-12-4-2-3-11(7-12)17(19,20)21/h2-8,22,26H,9H2,1H3,(H,24,25)/b23-8+
InChIKeyRKPLMRFSUSZNKH-LIMNOBDPSA-N
XLogP3.74
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 53.74
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'}

Analyze N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-Bromophenyl)-4-(2-(4-HO-3-methoxybenzylidene)hydrazino)-4-oxobutanamide
CID 135684939
2-bromo-6-methoxy-4-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 135519998
N'-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylidene]-2-[(3-methylphenyl)amino]acetohydrazide (non-preferred name)
CID 135419769
1-Piperazineacetic acid, 4-phenyl-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene)hydrazide
CID 9588026
1-Piperazineacetic acid, 4-(2-methylphenyl)-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene) hydrazide
CID 9588032
1-Piperazineacetic acid, 4-(3-methylphenyl)-, ((3-hydroxy-4-methoxyphenyl)methylene)hydrazide
CID 9588037
1-Piperazineacetic acid, 4-(3-methylphenyl)-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene) hydrazide
CID 9588038
2-(2-(4-Hydroxy-3-methoxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 135537494
N-(4-bromophenyl)-2-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-2-oxoacetamide
CID 135541694
4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135613372
2-[4-(4-fluorophenyl)-1-piperazinyl]-N'-(4-hydroxy-3-methoxybenzylidene)acetohydrazide
CID 135688666
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 136001911

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (CID 135576672) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is COc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is RKPLMRFSUSZNKH-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H15BrF3N3O3/c1-27-14-6-10(5-13(18)16(14)26)8-23-24-15(25)9-22-12-4-2-3-11(7-12)17(19,20)21/h2-8,22,26H,9H2,1H3,(H,24,25)/b23-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 446.22 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 135576672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).