ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate

C15H20N2O3 — CID 3255796

IUPACethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3/c1-2-20-15(19)14(18)17-10-8-16(9-11-17)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyXRLJKOXQECNWPC-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.89
Rot. Bonds3

About ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate

ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate (PubChem CID 3255796) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate
PubChem CID3255796
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3/c1-2-20-15(19)14(18)17-10-8-16(9-11-17)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyXRLJKOXQECNWPC-UHFFFAOYSA-N
XLogP0.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate (CID 3255796) is ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate?
The InChIKey is XRLJKOXQECNWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-20-15(19)14(18)17-10-8-16(9-11-17)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate?
ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate has a molecular weight of 276.34 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylpiperazin-1-yl)-2-oxoacetate is sourced from PubChem (CID 3255796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).