2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C17H24N2O4 — CID 60541223

IUPAC2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCCCCOCCOC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C17H24N2O4/c1-4-5-8-22-9-10-23-16(20)7-6-14-12(2)15(11-18)17(21)19-13(14)3/h4-10H2,1-3H3,(H,19,21)
InChIKeyHZLAWCIODSKGLV-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.16
Rot. Bonds9

About 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 60541223) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID60541223
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCCCCOCCOC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C17H24N2O4/c1-4-5-8-22-9-10-23-16(20)7-6-14-12(2)15(11-18)17(21)19-13(14)3/h4-10H2,1-3H3,(H,19,21)
InChIKeyHZLAWCIODSKGLV-UHFFFAOYSA-N
XLogP2.16
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808897
[2-(4-fluorophenyl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784060
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784133
3-(1,3-benzothiazol-2-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 60554469
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N,N-diethylpropanamide
CID 46546542
[(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784056
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 55385525
(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808908
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784099
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropanamide
CID 46654987
5-ethyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 595327
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784389

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 60541223) is 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is CCCCOCCOC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C.
What is the InChIKey of 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is HZLAWCIODSKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-5-8-22-9-10-23-16(20)7-6-14-12(2)15(11-18)17(21)19-13(14)3/h4-10H2,1-3H3,(H,19,21).
What are the key properties of 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 320.39 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 60541223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).