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

C26H27BrN2O4 — CID 19190629

IUPACN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc(Br)c1OC
InChIInChI=1S/C26H27BrN2O4/c1-26(2,19-8-6-5-7-9-19)20-10-12-21(13-11-20)33-17-24(30)29-28-16-18-14-22(27)25(32-4)23(15-18)31-3/h5-16H,17H2,1-4H3,(H,29,30)/b28-16+
InChIKeyZJOAVJODGQWDLP-LQKURTRISA-N
MW511.42 g/mol
LogP5.32
Rot. Bonds9

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

N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide (PubChem CID 19190629) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
PubChem CID19190629
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc(Br)c1OC
InChIInChI=1S/C26H27BrN2O4/c1-26(2,19-8-6-5-7-9-19)20-10-12-21(13-11-20)33-17-24(30)29-28-16-18-14-22(27)25(32-4)23(15-18)31-3/h5-16H,17H2,1-4H3,(H,29,30)/b28-16+
InChIKeyZJOAVJODGQWDLP-LQKURTRISA-N
XLogP5.32
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.32
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

N-[(3,4-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19176119
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135825112
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207935
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 19183176
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6231186
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 19190864
N-[(4-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135604431
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135643849
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3980653

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide (CID 19190629) is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide is COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc(Br)c1OC.
What is the InChIKey of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
The InChIKey is ZJOAVJODGQWDLP-LQKURTRISA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-26(2,19-8-6-5-7-9-19)20-10-12-21(13-11-20)33-17-24(30)29-28-16-18-14-22(27)25(32-4)23(15-18)31-3/h5-16H,17H2,1-4H3,(H,29,30)/b28-16+.
What are the key properties of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide has a molecular weight of 511.42 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 19190629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).