2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide

C20H23BrN2O3 — CID 19189802

IUPAC2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide
SMILESCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-4-11-25-17-7-5-16(6-8-17)13-22-23-20(24)14-26-18-9-10-19(21)15(2)12-18/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,24)/b22-13+
InChIKeyYEGFUKWJMAKTMF-LPYMAVHISA-N
MW419.32 g/mol
LogP4.47
Rot. Bonds9

About 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide

2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide (PubChem CID 19189802) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide
PubChem CID19189802
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide
SMILESCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-4-11-25-17-7-5-16(6-8-17)13-22-23-20(24)14-26-18-9-10-19(21)15(2)12-18/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,24)/b22-13+
InChIKeyYEGFUKWJMAKTMF-LPYMAVHISA-N
XLogP4.47
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromophenoxy)-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 6043296
4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190233
2-(4-bromo-3-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190500
2-(4-butoxyphenoxy)-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 3562472
2-(3-methylphenoxy)-N-[(4-pentoxyphenyl)methylideneamino]acetamide
CID 4038788
N-[(E)-benzylideneamino]-2-(4-butoxyphenoxy)acetamide
CID 5334518
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(4-propoxyphenyl)methylideneamino]acetamide
CID 19182516
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
2-(4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190683
2-(4-chlorophenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190680
N-[(E)-benzylideneamino]-2-(4-octoxyphenoxy)acetamide
CID 46501793
2-(4-methoxyphenoxy)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 9315962

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide (CID 19189802) is 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide is CCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide?
The InChIKey is YEGFUKWJMAKTMF-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-4-11-25-17-7-5-16(6-8-17)13-22-23-20(24)14-26-18-9-10-19(21)15(2)12-18/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,24)/b22-13+.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide has a molecular weight of 419.32 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19189802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).