4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

C20H22BrN3O3 — CID 4554325

IUPAC4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C20H22BrN3O3/c1-12-4-5-14(3)17(10-12)22-18(25)8-9-19(26)23-24-20(27)15-7-6-13(2)16(21)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyFSILRUGNBKHKCS-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.55
Rot. Bonds5

About 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide

4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (PubChem CID 4554325) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
PubChem CID4554325
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C20H22BrN3O3/c1-12-4-5-14(3)17(10-12)22-18(25)8-9-19(26)23-24-20(27)15-7-6-13(2)16(21)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyFSILRUGNBKHKCS-UHFFFAOYSA-N
XLogP3.55
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.55
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-(2,5-dimethylphenyl)-4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 3342447
4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3382868
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
N-(2,5-dimethylphenyl)-4-[2-[4-(3-methylbutoxy)benzoyl]hydrazinyl]-4-oxobutanamide
CID 4948472
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025
4-[2-[(4-chlorophenyl)carbamoyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3342443
2-[2-bromo-4-(hydrazinecarbonyl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 54793163
3-bromo-N'-[2-(4-chlorophenyl)acetyl]-4-methylbenzohydrazide
CID 4936804
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2,4-dimethylphenyl)-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3505980
N-(2,5-dimethylphenyl)-4-oxo-4-[2-(2-propan-2-yloxybenzoyl)hydrazinyl]butanamide
CID 17045660
N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide (CID 4554325) is 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2ccc(C)c(Br)c2)c1.
What is the InChIKey of 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
The InChIKey is FSILRUGNBKHKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-12-4-5-14(3)17(10-12)22-18(25)8-9-19(26)23-24-20(27)15-7-6-13(2)16(21)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide?
4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide has a molecular weight of 432.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-methylbenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 4554325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).