N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide

C18H27BrN2O3 — CID 17051882

IUPACN'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide
SMILESCCCCCC(=O)NNC(=O)COc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C18H27BrN2O3/c1-5-6-7-8-16(22)20-21-17(23)12-24-15-10-9-13(19)11-14(15)18(2,3)4/h9-11H,5-8,12H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyZJJSQESEFTZNGN-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.85
Rot. Bonds7

About N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide

N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide (PubChem CID 17051882) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide
PubChem CID17051882
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC NameN'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide
SMILESCCCCCC(=O)NNC(=O)COc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C18H27BrN2O3/c1-5-6-7-8-16(22)20-21-17(23)12-24-15-10-9-13(19)11-14(15)18(2,3)4/h9-11H,5-8,12H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyZJJSQESEFTZNGN-UHFFFAOYSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058
2-(4-bromo-2-tert-butylphenoxy)-N-(4-hexoxyphenyl)acetamide
CID 17051658
2-(4-bromo-2-tert-butylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17051867
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 17051826
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 17051842
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19166259
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19190052
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190083
4-[2-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17051812

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide?
The IUPAC name of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide (CID 17051882) is N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide?
The canonical SMILES for N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide is CCCCCC(=O)NNC(=O)COc1ccc(Br)cc1C(C)(C)C.
What is the InChIKey of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide?
The InChIKey is ZJJSQESEFTZNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-5-6-7-8-16(22)20-21-17(23)12-24-15-10-9-13(19)11-14(15)18(2,3)4/h9-11H,5-8,12H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide?
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide has a molecular weight of 399.33 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide is sourced from PubChem (CID 17051882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).