N-acetyl-3-oxo-N-phenylbutanamide

C12H13NO3 — CID 88604895

IUPACN-acetyl-3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)N(C(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(14)8-12(16)13(10(2)15)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyTWNMESZRCPBFBD-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.55
Rot. Bonds3

About N-acetyl-3-oxo-N-phenylbutanamide

N-acetyl-3-oxo-N-phenylbutanamide (PubChem CID 88604895) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-acetyl-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound NameN-acetyl-3-oxo-N-phenylbutanamide
PubChem CID88604895
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC NameN-acetyl-3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)N(C(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9(14)8-12(16)13(10(2)15)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyTWNMESZRCPBFBD-UHFFFAOYSA-N
XLogP1.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 159685847
CID 159685847
N-[ethyl(methyl)carbamoyl]-N-phenylacetamide
CID 155277050
3-oxo-N-phenyl-N-phenylmethoxybutanamide
CID 12589379
N-acetyl-2-(3,5-dimethylpiperidin-1-yl)-N-phenylacetamide
CID 150565764
N-(carbamoylcarbamoyl)-N-phenylacetamide
CID 165346153
erbium;1-phenylbutane-1,3-dione
CID 175058632
N-acetyl-2,2-difluoro-N-phenylacetamide
CID 175560848
N-benzyl-N-[2-(dimethylamino)ethyl]-3-oxobutanamide
CID 54876796
N-[4-(N-acetylanilino)phenyl]-N-phenylacetamide
CID 14470893
5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
CID 164747353
N-[(2,6-dimethylphenyl)carbamoyl]-N-phenylacetamide
CID 24854469
2-chloro-N-(2-chloroacetyl)-N-phenylacetamide
CID 82309091

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-oxo-N-phenylbutanamide?
The IUPAC name of N-acetyl-3-oxo-N-phenylbutanamide (CID 88604895) is N-acetyl-3-oxo-N-phenylbutanamide.
What is the SMILES notation for N-acetyl-3-oxo-N-phenylbutanamide?
The canonical SMILES for N-acetyl-3-oxo-N-phenylbutanamide is CC(=O)CC(=O)N(C(C)=O)c1ccccc1.
What is the InChIKey of N-acetyl-3-oxo-N-phenylbutanamide?
The InChIKey is TWNMESZRCPBFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(14)8-12(16)13(10(2)15)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of N-acetyl-3-oxo-N-phenylbutanamide?
N-acetyl-3-oxo-N-phenylbutanamide has a molecular weight of 219.24 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 88604895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).