[2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate

C16H16N2O3 — CID 1088634

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cccnc1
InChIInChI=1S/C16H16N2O3/c1-11-5-3-6-12(2)15(11)18-14(19)10-21-16(20)13-7-4-8-17-9-13/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyUXKXDHZRVQZCMV-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.49
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 1088634) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID1088634
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cccnc1
InChIInChI=1S/C16H16N2O3/c1-11-5-3-6-12(2)15(11)18-14(19)10-21-16(20)13-7-4-8-17-9-13/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyUXKXDHZRVQZCMV-UHFFFAOYSA-N
XLogP2.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate (CID 1088634) is [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1cccnc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is UXKXDHZRVQZCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-5-3-6-12(2)15(11)18-14(19)10-21-16(20)13-7-4-8-17-9-13/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 1088634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).