1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione

C16H20N2O3 — CID 62016939

IUPAC1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione
SMILESCCc1ccc(C(=O)CN2CCN(CC)C(=O)C2=O)cc1
InChIInChI=1S/C16H20N2O3/c1-3-12-5-7-13(8-6-12)14(19)11-18-10-9-17(4-2)15(20)16(18)21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyMGTTVGOBRCDPBN-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.12
Rot. Bonds5

About 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione

1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione (PubChem CID 62016939) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione
PubChem CID62016939
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione
SMILESCCc1ccc(C(=O)CN2CCN(CC)C(=O)C2=O)cc1
InChIInChI=1S/C16H20N2O3/c1-3-12-5-7-13(8-6-12)14(19)11-18-10-9-17(4-2)15(20)16(18)21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyMGTTVGOBRCDPBN-UHFFFAOYSA-N
XLogP1.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione (CID 62016939) is 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione is CCc1ccc(C(=O)CN2CCN(CC)C(=O)C2=O)cc1.
What is the InChIKey of 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione?
The InChIKey is MGTTVGOBRCDPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-12-5-7-13(8-6-12)14(19)11-18-10-9-17(4-2)15(20)16(18)21/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione?
1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 288.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(4-ethylphenyl)-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 62016939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).