2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C19H20Br2N2O3 — CID 135905897

IUPAC2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C19H20Br2N2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(20)9-17(21)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+/t12-/m1/s1
InChIKeyGPNUHKKWZHJYOD-OWGFIJSYSA-N
MW484.19 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135905897) has the molecular formula C19H20Br2N2O3 and a molecular weight of 484.19 g/mol. Its IUPAC name is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135905897
Molecular FormulaC19H20Br2N2O3
Molecular Weight484.19 g/mol
Exact Mass481.98
IUPAC Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C19H20Br2N2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(20)9-17(21)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+/t12-/m1/s1
InChIKeyGPNUHKKWZHJYOD-OWGFIJSYSA-N
XLogP4.96
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.19
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(4-butan-2-ylphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135644121
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-[4-[(2S)-butan-2-yl]phenoxy]acetamide
CID 136695784
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579232
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135642449
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136695790
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide
CID 135925942
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(4,5-dibromofuran-2-yl)methylideneamino]acetamide
CID 41338895
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135905897) is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is CC[C@@H](C)c1ccc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is GPNUHKKWZHJYOD-OWGFIJSYSA-N. The full InChI is InChI=1S/C19H20Br2N2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(20)9-17(21)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+/t12-/m1/s1.
What are the key properties of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 484.19 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135905897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).