N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide

C14H15NO2 — CID 166407462

IUPACN-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide
SMILESCC#CC(=O)NC(CC)C(=O)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-8-13(16)15-12(4-2)14(17)11-9-6-5-7-10-11/h5-7,9-10,12H,4H2,1-2H3,(H,15,16)
InChIKeyWSLSTTZRMNWJMG-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.79
Rot. Bonds4

About N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide

N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide (PubChem CID 166407462) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide.

Molecular Properties

Compound NameN-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide
PubChem CID166407462
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC NameN-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide
SMILESCC#CC(=O)NC(CC)C(=O)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-8-13(16)15-12(4-2)14(17)11-9-6-5-7-10-11/h5-7,9-10,12H,4H2,1-2H3,(H,15,16)
InChIKeyWSLSTTZRMNWJMG-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trihydroxy-1-phenylhexan-1-one
CID 176900279
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2S)-2-(but-2-ynoylamino)butanedioic acid
CID 107986892
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159
1-phenyl-2-(2,4,6-trimethylanilino)butan-1-one
CID 162415494
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]-3-phenylprop-2-ynamide
CID 97011203
2-(butan-2-ylamino)-1-phenylpentan-1-one;hydrochloride
CID 172871870

Frequently Asked Questions

What is the IUPAC name of N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide?
The IUPAC name of N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide (CID 166407462) is N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide.
What is the SMILES notation for N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide?
The canonical SMILES for N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide is CC#CC(=O)NC(CC)C(=O)c1ccccc1.
What is the InChIKey of N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide?
The InChIKey is WSLSTTZRMNWJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-8-13(16)15-12(4-2)14(17)11-9-6-5-7-10-11/h5-7,9-10,12H,4H2,1-2H3,(H,15,16).
What are the key properties of N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide?
N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide has a molecular weight of 229.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxo-1-phenylbutan-2-yl)but-2-ynamide is sourced from PubChem (CID 166407462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).