ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate

C17H24N2O3 — CID 117489749

IUPACethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-3-22-17(21)16(20)15-6-4-14(5-7-15)8-9-19-12-10-18(2)11-13-19/h4-7H,3,8-13H2,1-2H3
InChIKeyRVTKVEWFZCTOKX-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.22
Rot. Bonds6

About ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate

ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate (PubChem CID 117489749) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
PubChem CID117489749
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nameethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H24N2O3/c1-3-22-17(21)16(20)15-6-4-14(5-7-15)8-9-19-12-10-18(2)11-13-19/h4-7H,3,8-13H2,1-2H3
InChIKeyRVTKVEWFZCTOKX-UHFFFAOYSA-N
XLogP1.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate (CID 117489749) is ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(CCN2CCN(C)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate?
The InChIKey is RVTKVEWFZCTOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-22-17(21)16(20)15-6-4-14(5-7-15)8-9-19-12-10-18(2)11-13-19/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate?
ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate has a molecular weight of 304.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 117489749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).