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

C13H22N4O3 — CID 119472577

IUPAC1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCNCC2C)C(=O)C1=O
InChIInChI=1S/C13H22N4O3/c1-3-15-6-7-16(13(20)12(15)19)9-11(18)17-5-4-14-8-10(17)2/h10,14H,3-9H2,1-2H3
InChIKeyHRLOAVUDHOZRTN-UHFFFAOYSA-N
MW282.34 g/mol
LogP-1.50
Rot. Bonds3

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

1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione (PubChem CID 119472577) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione
PubChem CID119472577
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCNCC2C)C(=O)C1=O
InChIInChI=1S/C13H22N4O3/c1-3-15-6-7-16(13(20)12(15)19)9-11(18)17-5-4-14-8-10(17)2/h10,14H,3-9H2,1-2H3
InChIKeyHRLOAVUDHOZRTN-UHFFFAOYSA-N
XLogP-1.50
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 82705535
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione;hydrochloride
CID 120739581
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
1-methyl-3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione;hydrochloride
CID 119470881
1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 55300442
1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 54446440
1-ethyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione;hydrochloride
CID 119579540
2-ethylsulfonyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472127
[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597799
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
2-(2-methoxyethoxy)-1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 103866742
5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119471985

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione (CID 119472577) is 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione is CCN1CCN(CC(=O)N2CCNCC2C)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
The InChIKey is HRLOAVUDHOZRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-15-6-7-16(13(20)12(15)19)9-11(18)17-5-4-14-8-10(17)2/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 282.34 g/mol, XLogP of -1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 119472577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).