(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one

C17H18N2O3 — CID 39388472

IUPAC(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESCOc1ccc(N/C(C)=C/C(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C17H18N2O3/c1-12(9-16(20)13-5-4-8-18-11-13)19-15-7-6-14(21-2)10-17(15)22-3/h4-11,19H,1-3H3/b12-9+
InChIKeyJOVIVVBLMPWWJM-FMIVXFBMSA-N
MW298.34 g/mol
LogP3.30
Rot. Bonds6

About (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one

(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one (PubChem CID 39388472) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
PubChem CID39388472
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESCOc1ccc(N/C(C)=C/C(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C17H18N2O3/c1-12(9-16(20)13-5-4-8-18-11-13)19-15-7-6-14(21-2)10-17(15)22-3/h4-11,19H,1-3H3/b12-9+
InChIKeyJOVIVVBLMPWWJM-FMIVXFBMSA-N
XLogP3.30
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 23988711
[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23915616
(E)-3-(2,5-dimethoxyanilino)-1-pyridin-4-ylbut-2-en-1-one
CID 5407929
N-[2-[(2,4-dimethoxyphenyl)carbamoyl]-4-iodophenyl]pyridine-3-carboxamide
CID 4236542
N-[2-methoxy-4-[3-methoxy-4-(pyridine-3-carbonylamino)phenyl]phenyl]pyridine-3-carboxamide
CID 2852997
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
CID 799459
N-(2,4-dimethoxyphenyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109235436
1-(2,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579062
N-(2-methoxy-4,5-dimethylphenyl)pyridine-3-carboxamide
CID 110776826
N-(2,4-dimethoxyphenyl)-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 39709892
2,2,2-trifluoro-N-(2-methoxy-4-pyridin-3-yloxyphenyl)acetamide
CID 97301950

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one (CID 39388472) is (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one is COc1ccc(N/C(C)=C/C(=O)c2cccnc2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The InChIKey is JOVIVVBLMPWWJM-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(9-16(20)13-5-4-8-18-11-13)19-15-7-6-14(21-2)10-17(15)22-3/h4-11,19H,1-3H3/b12-9+.
What are the key properties of (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one is sourced from PubChem (CID 39388472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).