N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide

C26H27BrN2O4 — CID 135825112

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc(Br)c1O
InChIInChI=1S/C26H27BrN2O4/c1-4-32-23-15-18(14-22(27)25(23)31)16-28-29-24(30)17-33-21-12-10-20(11-13-21)26(2,3)19-8-6-5-7-9-19/h5-16,31H,4,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyVHQKNCSQEDXTLZ-LQKURTRISA-N
MW511.42 g/mol
LogP5.41
Rot. Bonds9

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide (PubChem CID 135825112) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
PubChem CID135825112
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc(Br)c1O
InChIInChI=1S/C26H27BrN2O4/c1-4-32-23-15-18(14-22(27)25(23)31)16-28-29-24(30)17-33-21-12-10-20(11-13-21)26(2,3)19-8-6-5-7-9-19/h5-16,31H,4,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyVHQKNCSQEDXTLZ-LQKURTRISA-N
XLogP5.41
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19190629
2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135643849
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 135825107
N-[(4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135604431
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19176119
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
2-[4-(2-phenylpropan-2-yl)phenoxy]-N-[(E)-(4-propoxyphenyl)methylideneamino]acetamide
CID 19189783
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 136791940
N-[(2-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135604432

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide (CID 135825112) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide is CCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
The InChIKey is VHQKNCSQEDXTLZ-LQKURTRISA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-4-32-23-15-18(14-22(27)25(23)31)16-28-29-24(30)17-33-21-12-10-20(11-13-21)26(2,3)19-8-6-5-7-9-19/h5-16,31H,4,17H2,1-3H3,(H,29,30)/b28-16+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide has a molecular weight of 511.42 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 135825112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).