N-benzyl-N-(2-bromophenyl)-4-oxobutanamide

C17H16BrNO2 — CID 122384723

IUPACN-benzyl-N-(2-bromophenyl)-4-oxobutanamide
SMILESO=CCCC(=O)N(Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H16BrNO2/c18-15-9-4-5-10-16(15)19(17(21)11-6-12-20)13-14-7-2-1-3-8-14/h1-5,7-10,12H,6,11,13H2
InChIKeyWYZGTEWJDSBVKL-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.96
Rot. Bonds6

About N-benzyl-N-(2-bromophenyl)-4-oxobutanamide

N-benzyl-N-(2-bromophenyl)-4-oxobutanamide (PubChem CID 122384723) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-benzyl-N-(2-bromophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromophenyl)-4-oxobutanamide
PubChem CID122384723
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-benzyl-N-(2-bromophenyl)-4-oxobutanamide
SMILESO=CCCC(=O)N(Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H16BrNO2/c18-15-9-4-5-10-16(15)19(17(21)11-6-12-20)13-14-7-2-1-3-8-14/h1-5,7-10,12H,6,11,13H2
InChIKeyWYZGTEWJDSBVKL-UHFFFAOYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-benzyl-N-(2-bromophenyl)-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-(2-bromophenyl)urea
CID 102405499
methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102488366
N-(2-bromophenyl)-N-methyl-3-phenylpropanamide
CID 66744699
3-(2-bromo-N-propanoylanilino)propanoic acid
CID 82320597
N-benzyl-2-bromo-N-(2-phenoxyphenyl)acetamide
CID 71490575
N-benzyl-N-(2-bromophenyl)-5-methoxyindole-1-carboxamide
CID 102348592
N-benzoyl-N-(2-bromophenyl)benzamide
CID 10595916
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
N-(2-bromophenyl)-N-but-3-enylacetamide
CID 15062818
N-benzyl-N-(5-oxopentyl)acetamide
CID 11586698
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
ethyl N-[4-(N-benzyl-2-bromo-4-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 135028311

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromophenyl)-4-oxobutanamide?
The IUPAC name of N-benzyl-N-(2-bromophenyl)-4-oxobutanamide (CID 122384723) is N-benzyl-N-(2-bromophenyl)-4-oxobutanamide.
What is the SMILES notation for N-benzyl-N-(2-bromophenyl)-4-oxobutanamide?
The canonical SMILES for N-benzyl-N-(2-bromophenyl)-4-oxobutanamide is O=CCCC(=O)N(Cc1ccccc1)c1ccccc1Br.
What is the InChIKey of N-benzyl-N-(2-bromophenyl)-4-oxobutanamide?
The InChIKey is WYZGTEWJDSBVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-9-4-5-10-16(15)19(17(21)11-6-12-20)13-14-7-2-1-3-8-14/h1-5,7-10,12H,6,11,13H2.
What are the key properties of N-benzyl-N-(2-bromophenyl)-4-oxobutanamide?
N-benzyl-N-(2-bromophenyl)-4-oxobutanamide has a molecular weight of 346.22 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromophenyl)-4-oxobutanamide is sourced from PubChem (CID 122384723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).