4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide

C24H30Br2N2O4 — CID 19208172

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
SMILESCCOc1c(Br)cc(/C=N/NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc1OC
InChIInChI=1S/C24H30Br2N2O4/c1-6-31-23-19(26)12-16(13-21(23)30-5)15-27-28-22(29)8-7-11-32-20-10-9-17(14-18(20)25)24(2,3)4/h9-10,12-15H,6-8,11H2,1-5H3,(H,28,29)/b27-15+
InChIKeyOINYEUPJTSVEEI-JFLMPSFJSA-N
MW570.32 g/mol
LogP6.23
Rot. Bonds10

About 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide (PubChem CID 19208172) has the molecular formula C24H30Br2N2O4 and a molecular weight of 570.32 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
PubChem CID19208172
Molecular FormulaC24H30Br2N2O4
Molecular Weight570.32 g/mol
Exact Mass568.06
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
SMILESCCOc1c(Br)cc(/C=N/NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc1OC
InChIInChI=1S/C24H30Br2N2O4/c1-6-31-23-19(26)12-16(13-21(23)30-5)15-27-28-22(29)8-7-11-32-20-10-9-17(14-18(20)25)24(2,3)4/h9-10,12-15H,6-8,11H2,1-5H3,(H,28,29)/b27-15+
InChIKeyOINYEUPJTSVEEI-JFLMPSFJSA-N
XLogP6.23
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.32
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207935
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6231186
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide
CID 135804987
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide
CID 19208179
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide
CID 19208111
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19190538
(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833771
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379926
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide (CID 19208172) is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide is CCOc1c(Br)cc(/C=N/NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc1OC.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide?
The InChIKey is OINYEUPJTSVEEI-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H30Br2N2O4/c1-6-31-23-19(26)12-16(13-21(23)30-5)15-27-28-22(29)8-7-11-32-20-10-9-17(14-18(20)25)24(2,3)4/h9-10,12-15H,6-8,11H2,1-5H3,(H,28,29)/b27-15+.
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide has a molecular weight of 570.32 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 19208172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).