2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

C26H35BrN2O4 — CID 19190083

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C26H35BrN2O4/c1-6-7-8-9-14-32-23-12-10-19(15-24(23)31-5)17-28-29-25(30)18-33-22-13-11-20(27)16-21(22)26(2,3)4/h10-13,15-17H,6-9,14,18H2,1-5H3,(H,29,30)/b28-17+
InChIKeyWVLBUULFICNLRE-OGLMXYFKSA-N
MW519.48 g/mol
LogP6.24
Rot. Bonds12

About 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 19190083) has the molecular formula C26H35BrN2O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID19190083
Molecular FormulaC26H35BrN2O4
Molecular Weight519.48 g/mol
Exact Mass518.18
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C26H35BrN2O4/c1-6-7-8-9-14-32-23-12-10-19(15-24(23)31-5)17-28-29-25(30)18-33-22-13-11-20(27)16-21(22)26(2,3)4/h10-13,15-17H,6-9,14,18H2,1-5H3,(H,29,30)/b28-17+
InChIKeyWVLBUULFICNLRE-OGLMXYFKSA-N
XLogP6.24
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 56.24
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-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19190052
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19207986
2-(2,4-dibromophenoxy)-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19189995
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 19189754
2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190081
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190069
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19208361
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19169737
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 19189602

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (CID 19190083) is 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is CCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1OC.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is WVLBUULFICNLRE-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H35BrN2O4/c1-6-7-8-9-14-32-23-12-10-19(15-24(23)31-5)17-28-29-25(30)18-33-22-13-11-20(27)16-21(22)26(2,3)4/h10-13,15-17H,6-9,14,18H2,1-5H3,(H,29,30)/b28-17+.
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 519.48 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19190083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).