N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide

C21H24BrN3O4 — CID 2215513

IUPACN-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24BrN3O4/c1-14-10-17(22)11-15(2)21(14)29-13-20(28)25-24-19(27)9-8-18(26)23-12-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyBMDZGEIVRGSNKX-UHFFFAOYSA-N
MW462.34 g/mol
LogP2.69
Rot. Bonds8

About N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide

N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide (PubChem CID 2215513) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
PubChem CID2215513
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC NameN-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24BrN3O4/c1-14-10-17(22)11-15(2)21(14)29-13-20(28)25-24-19(27)9-8-18(26)23-12-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyBMDZGEIVRGSNKX-UHFFFAOYSA-N
XLogP2.69
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 4960797
N-benzyl-4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 3975878
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3341674
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 4938237
N-benzyl-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)acetyl]hydrazinyl]butanamide
CID 4513811
2-(4-bromo-2,6-dimethylphenoxy)-N'-(3-phenylpropanoyl)propanehydrazide
CID 4961108
N-benzyl-4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 17353041
2-(2,4-dibromo-6-methylphenoxy)-N-(2-phenylmethoxyphenyl)acetamide
CID 17093492
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]tetradecanehydrazide
CID 54792259

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide (CID 2215513) is N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide is Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is BMDZGEIVRGSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-14-10-17(22)11-15(2)21(14)29-13-20(28)25-24-19(27)9-8-18(26)23-12-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 462.34 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 2215513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).