[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C21H26N2O5 — CID 2335772

IUPAC[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C21H26N2O5/c1-6-27-19-15(8-7-11-22-19)20(25)28-13-18(24)23-16-12-14(21(2,3)4)9-10-17(16)26-5/h7-12H,6,13H2,1-5H3,(H,23,24)
InChIKeyZDYGLLFSMVARMU-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.58
Rot. Bonds7

About [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2335772) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2335772
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C21H26N2O5/c1-6-27-19-15(8-7-11-22-19)20(25)28-13-18(24)23-16-12-14(21(2,3)4)9-10-17(16)26-5/h7-12H,6,13H2,1-5H3,(H,23,24)
InChIKeyZDYGLLFSMVARMU-UHFFFAOYSA-N
XLogP3.58
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2335772) is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is ZDYGLLFSMVARMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-6-27-19-15(8-7-11-22-19)20(25)28-13-18(24)23-16-12-14(21(2,3)4)9-10-17(16)26-5/h7-12H,6,13H2,1-5H3,(H,23,24).
What are the key properties of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2335772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).