N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide

C23H29BrN2O2 — CID 124552591

IUPACN-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
SMILESCCCCCCCCOc1ccc(Br)cc1/C=N/NC(=O)Cc1ccccc1
InChIInChI=1S/C23H29BrN2O2/c1-2-3-4-5-6-10-15-28-22-14-13-21(24)17-20(22)18-25-26-23(27)16-19-11-8-7-9-12-19/h7-9,11-14,17-18H,2-6,10,15-16H2,1H3,(H,26,27)/b25-18+
InChIKeyUJJSDYGKROJWAT-XIEYBQDHSA-N
MW445.40 g/mol
LogP5.88
Rot. Bonds12

About N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide

N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide (PubChem CID 124552591) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
PubChem CID124552591
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC NameN-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
SMILESCCCCCCCCOc1ccc(Br)cc1/C=N/NC(=O)Cc1ccccc1
InChIInChI=1S/C23H29BrN2O2/c1-2-3-4-5-6-10-15-28-22-14-13-21(24)17-20(22)18-25-26-23(27)16-19-11-8-7-9-12-19/h7-9,11-14,17-18H,2-6,10,15-16H2,1H3,(H,26,27)/b25-18+
InChIKeyUJJSDYGKROJWAT-XIEYBQDHSA-N
XLogP5.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3630225
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560
N-benzyl-N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]oxamide
CID 8988880
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide (CID 124552591) is N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide is CCCCCCCCOc1ccc(Br)cc1/C=N/NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide?
The InChIKey is UJJSDYGKROJWAT-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-2-3-4-5-6-10-15-28-22-14-13-21(24)17-20(22)18-25-26-23(27)16-19-11-8-7-9-12-19/h7-9,11-14,17-18H,2-6,10,15-16H2,1H3,(H,26,27)/b25-18+.
What are the key properties of N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide?
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide has a molecular weight of 445.40 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 124552591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).