2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C22H27BrN2O5 — CID 6231186

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O5/c1-22(2,3)15-7-8-17(16(23)11-15)30-13-20(26)25-24-12-14-9-18(27-4)21(29-6)19(10-14)28-5/h7-12H,13H2,1-6H3,(H,25,26)/b24-12-
InChIKeyXWPHHRRYFNOZLZ-MSXFZWOLSA-N
MW479.37 g/mol
LogP4.30
Rot. Bonds8

About 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6231186) has the molecular formula C22H27BrN2O5 and a molecular weight of 479.37 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID6231186
Molecular FormulaC22H27BrN2O5
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O5/c1-22(2,3)15-7-8-17(16(23)11-15)30-13-20(26)25-24-12-14-9-18(27-4)21(29-6)19(10-14)28-5/h7-12H,13H2,1-6H3,(H,25,26)/b24-12-
InChIKeyXWPHHRRYFNOZLZ-MSXFZWOLSA-N
XLogP4.30
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207935
2-(2-bromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3995344
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6231272
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
CID 19208172
2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4922177
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135899617
2-(2-bromo-4-tert-butylphenoxy)-N-(naphthalen-2-ylmethylideneamino)acetamide
CID 4922186
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3980653
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173271
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588895

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 6231186) is 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is XWPHHRRYFNOZLZ-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H27BrN2O5/c1-22(2,3)15-7-8-17(16(23)11-15)30-13-20(26)25-24-12-14-9-18(27-4)21(29-6)19(10-14)28-5/h7-12H,13H2,1-6H3,(H,25,26)/b24-12-.
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 479.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6231186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).