[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate

C17H18N2O3 — CID 2118169

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)NCCCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(13-22-17(21)15-8-11-18-12-9-15)19-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,19,20)
InChIKeyDAACFGMJWAAUCL-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.99
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate (PubChem CID 2118169) 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-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
PubChem CID2118169
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)NCCCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(13-22-17(21)15-8-11-18-12-9-15)19-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,19,20)
InChIKeyDAACFGMJWAAUCL-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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Related Compounds

N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 11729761
[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
[2-(3-Acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088687
{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
Benzoylmethyl pyridine-4-carboxylate
CID 2346313
[2-(Naphthalen-1-ylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 2389272
[Benzyl(ethyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2393506
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
[2-(2-Acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2452809
N-[2-(2-m-Tolyloxy-acetylamino)-ethyl]-isonicotinamide
CID 2985154
N-[3-(2-p-Tolyloxy-acetylamino)-propyl]-isonicotinamide
CID 2987207

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate (CID 2118169) is [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate?
The InChIKey is DAACFGMJWAAUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(13-22-17(21)15-8-11-18-12-9-15)19-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,19,20).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-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-4-carboxylate is sourced from PubChem (CID 2118169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).