[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate

C16H16N2O5 — CID 23915616

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C16H16N2O5/c1-21-12-5-6-13(14(8-12)22-2)18-15(19)10-23-16(20)11-4-3-7-17-9-11/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeySHUZSTRLVBLNQT-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.89
Rot. Bonds6

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 23915616) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID23915616
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C16H16N2O5/c1-21-12-5-6-13(14(8-12)22-2)18-15(19)10-23-16(20)11-4-3-7-17-9-11/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeySHUZSTRLVBLNQT-UHFFFAOYSA-N
XLogP1.89
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7838043
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23773445
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 3952419
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833836
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497678
(E)-3-(2,4-dimethoxyanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 39388472
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2500974
[2-(2,4-dimethoxyanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 17417789
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23859782
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943546
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596368

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate (CID 23915616) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate is COc1ccc(NC(=O)COC(=O)c2cccnc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is SHUZSTRLVBLNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-21-12-5-6-13(14(8-12)22-2)18-15(19)10-23-16(20)11-4-3-7-17-9-11/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 23915616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).