2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide

C26H26Br2N2O3 — CID 19190850

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)c(C(C)C)cc1Br
InChIInChI=1S/C26H26Br2N2O3/c1-17(2)22-13-23(28)18(3)11-25(22)33-16-26(31)30-29-14-20-12-21(27)9-10-24(20)32-15-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,30,31)/b29-14+
InChIKeyDZIMRYZFXHNUCU-IPPBACCNSA-N
MW574.31 g/mol
LogP6.75
Rot. Bonds9

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 19190850) has the molecular formula C26H26Br2N2O3 and a molecular weight of 574.31 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID19190850
Molecular FormulaC26H26Br2N2O3
Molecular Weight574.31 g/mol
Exact Mass572.03
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)c(C(C)C)cc1Br
InChIInChI=1S/C26H26Br2N2O3/c1-17(2)22-13-23(28)18(3)11-25(22)33-16-26(31)30-29-14-20-12-21(27)9-10-24(20)32-15-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,30,31)/b29-14+
InChIKeyDZIMRYZFXHNUCU-IPPBACCNSA-N
XLogP6.75
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.31
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4060086
2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190270
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 19190225
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 6872996
N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 4260574
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19190814
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190479
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 3509073

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide (CID 19190850) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)c(C(C)C)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is DZIMRYZFXHNUCU-IPPBACCNSA-N. The full InChI is InChI=1S/C26H26Br2N2O3/c1-17(2)22-13-23(28)18(3)11-25(22)33-16-26(31)30-29-14-20-12-21(27)9-10-24(20)32-15-19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,30,31)/b29-14+.
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 574.31 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19190850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).