[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate

C19H21N3O4 — CID 9045580

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C19H21N3O4/c1-25-17-6-4-16(5-7-17)21-9-11-22(12-10-21)18(23)14-26-19(24)15-3-2-8-20-13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyFLYDLVIASSMJNH-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.60
Rot. Bonds5

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 9045580) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID9045580
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C19H21N3O4/c1-25-17-6-4-16(5-7-17)21-9-11-22(12-10-21)18(23)14-26-19(24)15-3-2-8-20-13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyFLYDLVIASSMJNH-UHFFFAOYSA-N
XLogP1.60
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-pyridin-3-ylacetamide
CID 113097945
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 7603625
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 7378693
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730088
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23802850
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23744577
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N'-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 75264624
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate (CID 9045580) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate is COc1ccc(N2CCN(C(=O)COC(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is FLYDLVIASSMJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-17-6-4-16(5-7-17)21-9-11-22(12-10-21)18(23)14-26-19(24)15-3-2-8-20-13-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 9045580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).