[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H20N2O5 — CID 2121211

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1=COCCO1
InChIInChI=1S/C17H20N2O5/c20-16(13-24-17(21)15-12-22-10-11-23-15)19-8-6-18(7-9-19)14-4-2-1-3-5-14/h1-5,12H,6-11,13H2
InChIKeyQXNRDCDQVVXCNO-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.77
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2121211) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2121211
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1=COCCO1
InChIInChI=1S/C17H20N2O5/c20-16(13-24-17(21)15-12-22-10-11-23-15)19-8-6-18(7-9-19)14-4-2-1-3-5-14/h1-5,12H,6-11,13H2
InChIKeyQXNRDCDQVVXCNO-UHFFFAOYSA-N
XLogP0.77
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2121211) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1=COCCO1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QXNRDCDQVVXCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-16(13-24-17(21)15-12-22-10-11-23-15)19-8-6-18(7-9-19)14-4-2-1-3-5-14/h1-5,12H,6-11,13H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2121211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).