3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one

C18H20N2O — CID 23852380

IUPAC3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESCCc1cccc(C)c1NC(C)=CC(=O)c1cccnc1
InChIInChI=1S/C18H20N2O/c1-4-15-8-5-7-13(2)18(15)20-14(3)11-17(21)16-9-6-10-19-12-16/h5-12,20H,4H2,1-3H3
InChIKeyRHOQYYLPAILVSG-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.15
Rot. Bonds5

About 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one

3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one (PubChem CID 23852380) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one
PubChem CID23852380
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESCCc1cccc(C)c1NC(C)=CC(=O)c1cccnc1
InChIInChI=1S/C18H20N2O/c1-4-15-8-5-7-13(2)18(15)20-14(3)11-17(21)16-9-6-10-19-12-16/h5-12,20H,4H2,1-3H3
InChIKeyRHOQYYLPAILVSG-UHFFFAOYSA-N
XLogP4.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide
CID 108947663
3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 23988711
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
6-N-(2-ethyl-6-methylphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098263
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108850692
(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 39388472
3-N-(2-ethyl-6-methylphenyl)-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 109101431
5-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyridine-3-carboxamide
CID 109243693
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one?
The IUPAC name of 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one (CID 23852380) is 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one.
What is the SMILES notation for 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one?
The canonical SMILES for 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one is CCc1cccc(C)c1NC(C)=CC(=O)c1cccnc1.
What is the InChIKey of 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one?
The InChIKey is RHOQYYLPAILVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-15-8-5-7-13(2)18(15)20-14(3)11-17(21)16-9-6-10-19-12-16/h5-12,20H,4H2,1-3H3.
What are the key properties of 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one?
3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one has a molecular weight of 280.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one is sourced from PubChem (CID 23852380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).