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

C21H24Br2N2O4 — CID 19207935

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc(Br)c1OC
InChIInChI=1S/C21H24Br2N2O4/c1-21(2,3)14-6-7-17(15(22)10-14)29-12-19(26)25-24-11-13-8-16(23)20(28-5)18(9-13)27-4/h6-11H,12H2,1-5H3,(H,25,26)/b24-11+
InChIKeyWWBIMIITLGJIPR-BHGWPJFGSA-N
MW528.24 g/mol
LogP5.06
Rot. Bonds7

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

2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 19207935) has the molecular formula C21H24Br2N2O4 and a molecular weight of 528.24 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID19207935
Molecular FormulaC21H24Br2N2O4
Molecular Weight528.24 g/mol
Exact Mass526.01
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc(Br)c1OC
InChIInChI=1S/C21H24Br2N2O4/c1-21(2,3)14-6-7-17(15(22)10-14)29-12-19(26)25-24-11-13-8-16(23)20(28-5)18(9-13)27-4/h6-11H,12H2,1-5H3,(H,25,26)/b24-11+
InChIKeyWWBIMIITLGJIPR-BHGWPJFGSA-N
XLogP5.06
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.24
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6231186
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
CID 19208172
2-(2-bromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3995344
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19190629
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6231272
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19190538
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide (CID 19207935) is 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc(Br)c1OC.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is WWBIMIITLGJIPR-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H24Br2N2O4/c1-21(2,3)14-6-7-17(15(22)10-14)29-12-19(26)25-24-11-13-8-16(23)20(28-5)18(9-13)27-4/h6-11H,12H2,1-5H3,(H,25,26)/b24-11+.
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 528.24 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19207935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).