[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

C20H22N2O4 — CID 2355403

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc[nH]c1=O
InChIInChI=1S/C20H22N2O4/c23-18(14-26-20(25)17-7-4-10-21-19(17)24)22-11-8-16(9-12-22)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2,(H,21,24)
InChIKeyXDDNFCZKLBDKLB-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.01
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2355403) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID2355403
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc[nH]c1=O
InChIInChI=1S/C20H22N2O4/c23-18(14-26-20(25)17-7-4-10-21-19(17)24)22-11-8-16(9-12-22)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2,(H,21,24)
InChIKeyXDDNFCZKLBDKLB-UHFFFAOYSA-N
XLogP2.01
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2365041
[2-oxo-2-(1-phenylethylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4408873
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4879964
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2367211
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4151617
[2-(benzhydrylamino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2358185
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2604380
[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786048
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344673
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344894
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344992
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 75449261

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (CID 2355403) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc[nH]c1=O.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is XDDNFCZKLBDKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-18(14-26-20(25)17-7-4-10-21-19(17)24)22-11-8-16(9-12-22)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2,(H,21,24).
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2355403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).