N-but-3-ynyl-4-oxo-4-phenylbutanamide

C14H15NO2 — CID 90537846

IUPACN-but-3-ynyl-4-oxo-4-phenylbutanamide
SMILESC#CCCNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-2-3-11-15-14(17)10-9-13(16)12-7-5-4-6-8-12/h1,4-8H,3,9-11H2,(H,15,17)
InChIKeyZXDMHOODPNGDPJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.79
Rot. Bonds6

About N-but-3-ynyl-4-oxo-4-phenylbutanamide

N-but-3-ynyl-4-oxo-4-phenylbutanamide (PubChem CID 90537846) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is N-but-3-ynyl-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-but-3-ynyl-4-oxo-4-phenylbutanamide
PubChem CID90537846
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC NameN-but-3-ynyl-4-oxo-4-phenylbutanamide
SMILESC#CCCNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-2-3-11-15-14(17)10-9-13(16)12-7-5-4-6-8-12/h1,4-8H,3,9-11H2,(H,15,17)
InChIKeyZXDMHOODPNGDPJ-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
3-[(5-oxo-5-phenylpentanoyl)amino]propanoic acid
CID 108796142
N-(3-acetamidopropyl)-5-oxo-5-phenylpentanamide
CID 110354627
N-[3-(cyclopentylamino)-3-oxopropyl]-4-oxo-4-phenylbutanamide
CID 26721985
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4-oxo-4-phenylbutanamide
CID 111450915
N-[2-(methylamino)propyl]-4-oxo-4-phenylbutanamide;hydrochloride
CID 120829828
4-oxo-N,4-diphenylbutanamide
CID 825307
N-[2-(dimethylamino)-2-oxoethyl]-4-oxo-4-phenylbutanamide
CID 9480707
1-phenylundec-10-yne-1,3-dione
CID 86258648
N-(4-hydroxy-2-methylpentyl)-4-oxo-4-phenylbutanamide
CID 111447676
N-but-3-ynyl-2,2-diphenylacetamide
CID 90537904
N-(6-hydroxyhexyl)-5-oxo-5-phenylpentanamide
CID 108807536

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-oxo-4-phenylbutanamide?
The IUPAC name of N-but-3-ynyl-4-oxo-4-phenylbutanamide (CID 90537846) is N-but-3-ynyl-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-but-3-ynyl-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-but-3-ynyl-4-oxo-4-phenylbutanamide is C#CCCNC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of N-but-3-ynyl-4-oxo-4-phenylbutanamide?
The InChIKey is ZXDMHOODPNGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-3-11-15-14(17)10-9-13(16)12-7-5-4-6-8-12/h1,4-8H,3,9-11H2,(H,15,17).
What are the key properties of N-but-3-ynyl-4-oxo-4-phenylbutanamide?
N-but-3-ynyl-4-oxo-4-phenylbutanamide has a molecular weight of 229.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 90537846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).