[2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C17H18N2O4 — CID 2346507

IUPAC[2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O4/c1-2-22-16-14(9-6-10-18-16)17(21)23-12-15(20)19-11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyMWGUVESDJVDADE-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.95
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2346507) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2346507
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O4/c1-2-22-16-14(9-6-10-18-16)17(21)23-12-15(20)19-11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyMWGUVESDJVDADE-UHFFFAOYSA-N
XLogP1.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2346507) is [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is MWGUVESDJVDADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-22-16-14(9-6-10-18-16)17(21)23-12-15(20)19-11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2346507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).