2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide

C17H16BrNO2 — CID 20762654

IUPAC2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide
SMILESCc1ccc(C)c(NC(=O)C(Br)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16BrNO2/c1-11-8-9-12(2)14(10-11)19-17(21)15(18)16(20)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,19,21)
InChIKeyPCUHVFQWERQCGZ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.89
Rot. Bonds4

About 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide

2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide (PubChem CID 20762654) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide
PubChem CID20762654
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide
SMILESCc1ccc(C)c(NC(=O)C(Br)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16BrNO2/c1-11-8-9-12(2)14(10-11)19-17(21)15(18)16(20)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,19,21)
InChIKeyPCUHVFQWERQCGZ-UHFFFAOYSA-N
XLogP3.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
(2S)-2-(3-benzoylphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 1019515
N-[(1R)-1-(2,5-dimethylanilino)-2-oxo-2-phenylethyl]benzamide
CID 34056194
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2R)-N-(2,5-dimethylphenyl)-2-(4-methylanilino)-2-phenylacetamide
CID 7778075
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
N-(2,5-dimethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 78991426
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
2-(2-aminophenyl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 82095645
N-(2,5-dimethylphenyl)-2-phenyl-2-(propylamino)acetamide
CID 4781429

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide?
The IUPAC name of 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide (CID 20762654) is 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide.
What is the SMILES notation for 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide?
The canonical SMILES for 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide is Cc1ccc(C)c(NC(=O)C(Br)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide?
The InChIKey is PCUHVFQWERQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-8-9-12(2)14(10-11)19-17(21)15(18)16(20)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,19,21).
What are the key properties of 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide?
2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide has a molecular weight of 346.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 20762654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).