3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one

C16H16N2O2 — CID 23988711

IUPAC3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESCOc1ccccc1NC(C)=CC(=O)c1cccnc1
InChIInChI=1S/C16H16N2O2/c1-12(10-15(19)13-6-5-9-17-11-13)18-14-7-3-4-8-16(14)20-2/h3-11,18H,1-2H3
InChIKeyLCWDLBGPVCAWOS-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.29
Rot. Bonds5

About 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one

3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one (PubChem CID 23988711) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
PubChem CID23988711
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESCOc1ccccc1NC(C)=CC(=O)c1cccnc1
InChIInChI=1S/C16H16N2O2/c1-12(10-15(19)13-6-5-9-17-11-13)18-14-7-3-4-8-16(14)20-2/h3-11,18H,1-2H3
InChIKeyLCWDLBGPVCAWOS-UHFFFAOYSA-N
XLogP3.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 39388472
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
(E)-3-(2,5-dimethoxyanilino)-1-pyridin-4-ylbut-2-en-1-one
CID 5407929
3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 23852380
(2-methoxyphenyl)-pyridin-3-ylmethanone
CID 18357321
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
N-[2-methoxy-4-[3-methoxy-4-(pyridine-3-carbonylamino)phenyl]phenyl]pyridine-3-carboxamide
CID 2852997
N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 4263456
ethane;(2-methoxyphenyl)urea
CID 143063924
(Z)-3-methylsulfanyl-1-pyridin-3-ylbut-2-en-1-one;1-pyridin-3-ylethanone
CID 159777179
N-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1276215
N-(2-methoxy-4,5-dimethylphenyl)pyridine-3-carboxamide
CID 110776826

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The IUPAC name of 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one (CID 23988711) is 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one.
What is the SMILES notation for 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The canonical SMILES for 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one is COc1ccccc1NC(C)=CC(=O)c1cccnc1.
What is the InChIKey of 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The InChIKey is LCWDLBGPVCAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12(10-15(19)13-6-5-9-17-11-13)18-14-7-3-4-8-16(14)20-2/h3-11,18H,1-2H3.
What are the key properties of 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one has a molecular weight of 268.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one is sourced from PubChem (CID 23988711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).