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

C17H18N2O3 — CID 2366016

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)NCCCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(13-22-17(21)15-10-4-5-11-18-15)19-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,19,20)
InChIKeyHDTMQAHWGGNZPA-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.99
Rot. Bonds7

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

[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate (PubChem CID 2366016) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate
PubChem CID2366016
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)NCCCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(13-22-17(21)15-10-4-5-11-18-15)19-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,19,20)
InChIKeyHDTMQAHWGGNZPA-UHFFFAOYSA-N
XLogP1.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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] pyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate (CID 2366016) is [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate is O=C(COC(=O)c1ccccn1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate?
The InChIKey is HDTMQAHWGGNZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(13-22-17(21)15-10-4-5-11-18-15)19-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,19,20).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate is sourced from PubChem (CID 2366016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).