N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide

C25H41BrN2O2 — CID 135822397

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C25H41BrN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)28-27-21-22-20-23(26)18-19-24(22)29/h18-21,29H,2-17H2,1H3,(H,28,30)/b27-21+
InChIKeyBWEDLVWYEIFKTJ-SZXQPVLSSA-N
MW481.52 g/mol
LogP7.87
Rot. Bonds18

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide (PubChem CID 135822397) has the molecular formula C25H41BrN2O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide
PubChem CID135822397
Molecular FormulaC25H41BrN2O2
Molecular Weight481.52 g/mol
Exact Mass480.24
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C25H41BrN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)28-27-21-22-20-23(26)18-19-24(22)29/h18-21,29H,2-17H2,1H3,(H,28,30)/b27-21+
InChIKeyBWEDLVWYEIFKTJ-SZXQPVLSSA-N
XLogP7.87
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-ethyl-2-hydroxybutanehydrazide
CID 135479716
3-bromo-N'-(2-hydroxybenzylidene)benzohydrazide
CID 135641592
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-phenylacetohydrazide
CID 135443041
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]benzohydrazide
CID 135455465
N'-(5-bromo-2-hydroxybenzylidene)-4-methylbenzohydrazide
CID 135604313
N'-(5-Bromo-2-hydroxybenzylidene)acetohydrazide
CID 135627846
Benzylidenehydrazine derivative, 15
CID 42618301
Benzylidenehydrazine derivative, 22
CID 42618307
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-hydroxyphenyl)propanamide
CID 285507
N'-(5-bromo-2-hydroxybenzylidene)-4-hydroxybutanohydrazide
CID 135401375
methyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-1-hydrazinecarboxylate
CID 135472862
N'-(5-bromo-2-hydroxybenzylidene)-3-phenylpropanohydrazide
CID 135517170

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide (CID 135822397) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide?
The InChIKey is BWEDLVWYEIFKTJ-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H41BrN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)28-27-21-22-20-23(26)18-19-24(22)29/h18-21,29H,2-17H2,1H3,(H,28,30)/b27-21+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide has a molecular weight of 481.52 g/mol, XLogP of 7.87, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]octadecanamide is sourced from PubChem (CID 135822397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).