2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide

C23H29BrN2O3 — CID 137047391

IUPAC2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(/C=N\NC(=O)COc2ccc(Br)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H29BrN2O3/c1-22(2,3)18-11-15(12-19(21(18)28)23(4,5)6)13-25-26-20(27)14-29-17-9-7-16(24)8-10-17/h7-13,28H,14H2,1-6H3,(H,26,27)/b25-13-
InChIKeyTYSJDNYSURPDEJ-MXAYSNPKSA-N
MW461.40 g/mol
LogP5.28
Rot. Bonds5

About 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide

2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137047391) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137047391
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(/C=N\NC(=O)COc2ccc(Br)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H29BrN2O3/c1-22(2,3)18-11-15(12-19(21(18)28)23(4,5)6)13-25-26-20(27)14-29-17-9-7-16(24)8-10-17/h7-13,28H,14H2,1-6H3,(H,26,27)/b25-13-
InChIKeyTYSJDNYSURPDEJ-MXAYSNPKSA-N
XLogP5.28
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
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

2-(4-chlorophenoxy)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 135827922
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 4262364
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135479599
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 135719912
2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135643849
2-(4-bromophenoxy)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749235
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 137166773
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 136659890

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide (CID 137047391) is 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide is CC(C)(C)c1cc(/C=N\NC(=O)COc2ccc(Br)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is TYSJDNYSURPDEJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-22(2,3)18-11-15(12-19(21(18)28)23(4,5)6)13-25-26-20(27)14-29-17-9-7-16(24)8-10-17/h7-13,28H,14H2,1-6H3,(H,26,27)/b25-13-.
What are the key properties of 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide?
2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 461.40 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137047391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).