2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C21H25BrN2O5 — CID 19207996

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)C)cc(OC)c1OC
InChIInChI=1S/C21H25BrN2O5/c1-13(2)16-10-15(22)6-7-17(16)29-12-20(25)24-23-11-14-8-18(26-3)21(28-5)19(9-14)27-4/h6-11,13H,12H2,1-5H3,(H,24,25)/b23-11+
InChIKeyUEBOYUHEEKYJPQ-FOKLQQMPSA-N
MW465.34 g/mol
LogP4.13
Rot. Bonds9

About 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 19207996) has the molecular formula C21H25BrN2O5 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID19207996
Molecular FormulaC21H25BrN2O5
Molecular Weight465.34 g/mol
Exact Mass464.09
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)C)cc(OC)c1OC
InChIInChI=1S/C21H25BrN2O5/c1-13(2)16-10-15(22)6-7-17(16)29-12-20(25)24-23-11-14-8-18(26-3)21(28-5)19(9-14)27-4/h6-11,13H,12H2,1-5H3,(H,24,25)/b23-11+
InChIKeyUEBOYUHEEKYJPQ-FOKLQQMPSA-N
XLogP4.13
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.13
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-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19207992
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135804971
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19207986
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207980
2-(2-bromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3995344
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19190208
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3980653
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-(4-bromo-2-propan-2-ylphenoxy)acetamide
CID 19208018
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6231186
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898643
2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136748227

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 19207996) is 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)C)cc(OC)c1OC.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is UEBOYUHEEKYJPQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H25BrN2O5/c1-13(2)16-10-15(22)6-7-17(16)29-12-20(25)24-23-11-14-8-18(26-3)21(28-5)19(9-14)27-4/h6-11,13H,12H2,1-5H3,(H,24,25)/b23-11+.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 465.34 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19207996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).