4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

C19H20BrN3O3 — CID 54790886

IUPAC4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc(Br)c2)cc1C
InChIInChI=1S/C19H20BrN3O3/c1-12-6-7-16(10-13(12)2)21-17(24)8-9-18(25)22-23-19(26)14-4-3-5-15(20)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyCETDELKDJBCPQT-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.25
Rot. Bonds5

About 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide

4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 54790886) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID54790886
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc(Br)c2)cc1C
InChIInChI=1S/C19H20BrN3O3/c1-12-6-7-16(10-13(12)2)21-17(24)8-9-18(25)22-23-19(26)14-4-3-5-15(20)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyCETDELKDJBCPQT-UHFFFAOYSA-N
XLogP3.25
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]butanamide
CID 2377822
4-[2-(3-bromobenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 54790870
N-(3,4-dimethylphenyl)-4-[2-[2-(2-methylphenyl)acetyl]hydrazinyl]-4-oxobutanamide
CID 26163627
N-(3,4-dimethylphenyl)-4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4933799
4-[2-[5-bromo-2-(2-methylpropoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17051020
4-[2-[5-bromo-2-(3-methylbutoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17350890
2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 5087848
3-(4-bromoanilino)-N-(3,4-dimethylphenyl)propanamide
CID 109035446
3-bromo-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 7719967
3-bromo-N'-[2-(4-bromo-2-methylphenoxy)acetyl]benzohydrazide
CID 54790769
N-[(Z)-(4-anilino-4-oxo-1-phenylbutylidene)amino]-3-bromobenzamide
CID 88848944
N-(3,4-dimethylphenyl)-N'-[(E)-1-phenylbutylideneamino]butanediamide
CID 6122698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide (CID 54790886) is 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc(Br)c2)cc1C.
What is the InChIKey of 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is CETDELKDJBCPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-12-6-7-16(10-13(12)2)21-17(24)8-9-18(25)22-23-19(26)14-4-3-5-15(20)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide?
4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 418.29 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromobenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 54790886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).