[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate

C19H22N2O4 — CID 2546738

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C19H22N2O4/c1-2-24-18-16(11-7-13-21-18)19(23)25-14-17(22)20-12-6-10-15-8-4-3-5-9-15/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H,20,22)
InChIKeyKXZWGPALCSDQRJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.39
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2546738) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2546738
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C19H22N2O4/c1-2-24-18-16(11-7-13-21-18)19(23)25-14-17(22)20-12-6-10-15-8-4-3-5-9-15/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H,20,22)
InChIKeyKXZWGPALCSDQRJ-UHFFFAOYSA-N
XLogP2.39
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate (CID 2546738) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is KXZWGPALCSDQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-24-18-16(11-7-13-21-18)19(23)25-14-17(22)20-12-6-10-15-8-4-3-5-9-15/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2546738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).