N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide

C19H20BrClN2O3 — CID 135579297

IUPACN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
SMILESCCC(C)c1ccc(OCC(=O)N/N=C/c2cc(Cl)cc(Br)c2O)cc1
InChIInChI=1S/C19H20BrClN2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(21)9-17(20)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+
InChIKeyJGAWGKXSVNDIAG-LSHDLFTRSA-N
MW439.74 g/mol
LogP4.85
Rot. Bonds7

About N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide

N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide (PubChem CID 135579297) has the molecular formula C19H20BrClN2O3 and a molecular weight of 439.74 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
PubChem CID135579297
Molecular FormulaC19H20BrClN2O3
Molecular Weight439.74 g/mol
Exact Mass438.03
IUPAC NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
SMILESCCC(C)c1ccc(OCC(=O)N/N=C/c2cc(Cl)cc(Br)c2O)cc1
InChIInChI=1S/C19H20BrClN2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(21)9-17(20)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+
InChIKeyJGAWGKXSVNDIAG-LSHDLFTRSA-N
XLogP4.85
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 54.85
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
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135905897
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
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136695790
2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
CID 7357538
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide
CID 135925942
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136689773
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 N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide (CID 135579297) is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide is CCC(C)c1ccc(OCC(=O)N/N=C/c2cc(Cl)cc(Br)c2O)cc1.
What is the InChIKey of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide?
The InChIKey is JGAWGKXSVNDIAG-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H20BrClN2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(21)9-17(20)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+.
What are the key properties of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide?
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide has a molecular weight of 439.74 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide is sourced from PubChem (CID 135579297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).