N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide

C13H16Br2N2O3 — CID 135479716

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide
SMILESCCC(O)(CC)C(=O)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H16Br2N2O3/c1-3-13(20,4-2)12(19)17-16-7-8-5-9(14)6-10(15)11(8)18/h5-7,18,20H,3-4H2,1-2H3,(H,17,19)/b16-7+
InChIKeyBUFRZQLWLYJKMY-FRKPEAEDSA-N
MW408.09 g/mol
LogP2.92
Rot. Bonds5

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide (PubChem CID 135479716) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide
PubChem CID135479716
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide
SMILESCCC(O)(CC)C(=O)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H16Br2N2O3/c1-3-13(20,4-2)12(19)17-16-7-8-5-9(14)6-10(15)11(8)18/h5-7,18,20H,3-4H2,1-2H3,(H,17,19)/b16-7+
InChIKeyBUFRZQLWLYJKMY-FRKPEAEDSA-N
XLogP2.92
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide (CID 135479716) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide is CCC(O)(CC)C(=O)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide?
The InChIKey is BUFRZQLWLYJKMY-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-3-13(20,4-2)12(19)17-16-7-8-5-9(14)6-10(15)11(8)18/h5-7,18,20H,3-4H2,1-2H3,(H,17,19)/b16-7+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide has a molecular weight of 408.09 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-ethyl-2-hydroxybutanamide is sourced from PubChem (CID 135479716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).