4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

C22H25BrClN3O3 — CID 3400795

IUPAC4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C22H25BrClN3O3/c1-13-17(24)6-5-7-18(13)25-19(28)10-11-20(29)26-27-21(30)14-8-9-15(16(23)12-14)22(2,3)4/h5-9,12H,10-11H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyMXMIHDIHZRWKJY-UHFFFAOYSA-N
MW494.82 g/mol
LogP4.89
Rot. Bonds5

About 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (PubChem CID 3400795) has the molecular formula C22H25BrClN3O3 and a molecular weight of 494.82 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
PubChem CID3400795
Molecular FormulaC22H25BrClN3O3
Molecular Weight494.82 g/mol
Exact Mass493.08
IUPAC Name4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C22H25BrClN3O3/c1-13-17(24)6-5-7-18(13)25-19(28)10-11-20(29)26-27-21(30)14-8-9-15(16(23)12-14)22(2,3)4/h5-9,12H,10-11H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyMXMIHDIHZRWKJY-UHFFFAOYSA-N
XLogP4.89
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.82
LogP ≤ 54.89
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

4-[2-(4-chlorobenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3511916
4-[2-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17051812
N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4948709
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
4-[2-(3-bromobenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 54790870
4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5120993
4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 4955915
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3341674
4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17353033
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (CID 3400795) is 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccc(C(C)(C)C)c(Br)c1.
What is the InChIKey of 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The InChIKey is MXMIHDIHZRWKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O3/c1-13-17(24)6-5-7-18(13)25-19(28)10-11-20(29)26-27-21(30)14-8-9-15(16(23)12-14)22(2,3)4/h5-9,12H,10-11H2,1-4H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of 4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
4-[2-(3-bromo-4-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide has a molecular weight of 494.82 g/mol, XLogP of 4.89, 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-tert-butylbenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3400795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).