2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C19H20Br2N2O4 — CID 2247166

IUPAC2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCCCOc1ccc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C19H20Br2N2O4/c1-2-3-8-26-15-4-6-16(7-5-15)27-12-18(24)23-22-11-13-9-14(20)10-17(21)19(13)25/h4-7,9-11,25H,2-3,8,12H2,1H3,(H,23,24)
InChIKeyHIGJOSAHOVTASJ-UHFFFAOYSA-N
MW500.19 g/mol
LogP4.63
Rot. Bonds9

About 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 2247166) has the molecular formula C19H20Br2N2O4 and a molecular weight of 500.19 g/mol. Its IUPAC name is 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID2247166
Molecular FormulaC19H20Br2N2O4
Molecular Weight500.19 g/mol
Exact Mass497.98
IUPAC Name2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCCCOc1ccc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C19H20Br2N2O4/c1-2-3-8-26-15-4-6-16(7-5-15)27-12-18(24)23-22-11-13-9-14(20)10-17(21)19(13)25/h4-7,9-11,25H,2-3,8,12H2,1H3,(H,23,24)
InChIKeyHIGJOSAHOVTASJ-UHFFFAOYSA-N
XLogP4.63
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.19
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-(4-butan-2-ylphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135644121
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135905897
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135607176
2-(4-bromophenoxy)-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 6043296
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide
CID 19189802
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
2-(4-butoxyphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766975
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 2247166) is 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is CCCCOc1ccc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is HIGJOSAHOVTASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2O4/c1-2-3-8-26-15-4-6-16(7-5-15)27-12-18(24)23-22-11-13-9-14(20)10-17(21)19(13)25/h4-7,9-11,25H,2-3,8,12H2,1H3,(H,23,24).
What are the key properties of 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 500.19 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2247166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).