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

C18H17BrF3N3O2 — CID 145487211

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cc(C)c(O)c(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C18H17BrF3N3O2/c1-10-3-4-13(7-14(10)18(20,21)22)23-9-16(26)25-24-8-12-5-11(2)17(27)15(19)6-12/h3-8,23,27H,9H2,1-2H3,(H,25,26)/b24-8+
InChIKeyMHBZOQWPAZKGDP-KTZMUZOWSA-N
MW444.25 g/mol
LogP4.35
Rot. Bonds5

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

N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 145487211) has the molecular formula C18H17BrF3N3O2 and a molecular weight of 444.25 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID145487211
Molecular FormulaC18H17BrF3N3O2
Molecular Weight444.25 g/mol
Exact Mass443.05
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cc(C)c(O)c(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C18H17BrF3N3O2/c1-10-3-4-13(7-14(10)18(20,21)22)23-9-16(26)25-24-8-12-5-11(2)17(27)15(19)6-12/h3-8,23,27H,9H2,1-2H3,(H,25,26)/b24-8+
InChIKeyMHBZOQWPAZKGDP-KTZMUZOWSA-N
XLogP4.35
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-(3,5-dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide
CID 135476586
CFTR Inhibitor II, GlyH-101
CID 136218970
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135439753
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135822220
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491246
2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135614449
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 135923625
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 136628053
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide
CID 145487262
N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 145487290

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide (CID 145487211) is N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(NCC(=O)N/N=C/c2cc(C)c(O)c(Br)c2)cc1C(F)(F)F.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is MHBZOQWPAZKGDP-KTZMUZOWSA-N. The full InChI is InChI=1S/C18H17BrF3N3O2/c1-10-3-4-13(7-14(10)18(20,21)22)23-9-16(26)25-24-8-12-5-11(2)17(27)15(19)6-12/h3-8,23,27H,9H2,1-2H3,(H,25,26)/b24-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 444.25 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 145487211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).