2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

C19H20Br2N2O3 — CID 135643849

IUPAC2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C19H20Br2N2O3/c1-19(2,3)13-4-6-14(7-5-13)26-11-17(24)23-22-10-12-8-15(20)18(25)16(21)9-12/h4-10,25H,11H2,1-3H3,(H,23,24)/b22-10+
InChIKeyMJCQFPQPVAYFET-LSHDLFTRSA-N
MW484.19 g/mol
LogP4.74
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135643849) has the molecular formula C19H20Br2N2O3 and a molecular weight of 484.19 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135643849
Molecular FormulaC19H20Br2N2O3
Molecular Weight484.19 g/mol
Exact Mass481.98
IUPAC Name2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C19H20Br2N2O3/c1-19(2,3)13-4-6-14(7-5-13)26-11-17(24)23-22-10-12-8-15(20)18(25)16(21)9-12/h4-10,25H,11H2,1-3H3,(H,23,24)/b22-10+
InChIKeyMJCQFPQPVAYFET-LSHDLFTRSA-N
XLogP4.74
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.19
LogP ≤ 54.74
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-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 136659890
2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 137047391
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135825112
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
2-(4-tert-butylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 2353273
2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 136511083
2-(4-tert-butylphenoxy)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5419819
2-(4-tert-butylphenoxy)-N-[(E)-(3,4-difluorophenyl)methylideneamino]acetamide
CID 6901833
2-(4-tert-butylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 2305878

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (CID 135643849) is 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is MJCQFPQPVAYFET-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H20Br2N2O3/c1-19(2,3)13-4-6-14(7-5-13)26-11-17(24)23-22-10-12-8-15(20)18(25)16(21)9-12/h4-10,25H,11H2,1-3H3,(H,23,24)/b22-10+.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 484.19 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135643849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).