1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione

C14H16N2O3 — CID 117404686

IUPAC1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
SMILESCC(=O)Cc1cccc(N2CCN(C)C(=O)C2=O)c1
InChIInChI=1S/C14H16N2O3/c1-10(17)8-11-4-3-5-12(9-11)16-7-6-15(2)13(18)14(16)19/h3-5,9H,6-8H2,1-2H3
InChIKeyNQOXGPTUSKIQPS-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.62
Rot. Bonds3

About 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione

1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione (PubChem CID 117404686) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
PubChem CID117404686
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
SMILESCC(=O)Cc1cccc(N2CCN(C)C(=O)C2=O)c1
InChIInChI=1S/C14H16N2O3/c1-10(17)8-11-4-3-5-12(9-11)16-7-6-15(2)13(18)14(16)19/h3-5,9H,6-8H2,1-2H3
InChIKeyNQOXGPTUSKIQPS-UHFFFAOYSA-N
XLogP0.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,5-dione
CID 117404685
3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal
CID 117404708
1-(3-fluorophenyl)-4-methylpiperazine-2,3-dione
CID 117026431
1-(3-piperazin-1-ylphenyl)propan-2-one
CID 123427717
6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146420035
1-[4-(2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117373475
2-amino-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanamide
CID 175395530
1-[3-(5-cyclopropylpyrazol-1-yl)phenyl]propan-2-one
CID 117353584
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117370701
1-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597
1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione
CID 117375814

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione (CID 117404686) is 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione is CC(=O)Cc1cccc(N2CCN(C)C(=O)C2=O)c1.
What is the InChIKey of 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione?
The InChIKey is NQOXGPTUSKIQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(17)8-11-4-3-5-12(9-11)16-7-6-15(2)13(18)14(16)19/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione?
1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione has a molecular weight of 260.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117404686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).