1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione

C13H15N3O3 — CID 117407059

IUPAC1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione
SMILESCNCC(=O)c1ccc(N2CC(=O)NCC2=O)cc1
InChIInChI=1S/C13H15N3O3/c1-14-6-11(17)9-2-4-10(5-3-9)16-8-12(18)15-7-13(16)19/h2-5,14H,6-8H2,1H3,(H,15,18)
InChIKeyXJMMPTNWVCEMBU-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.45
Rot. Bonds4

About 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione

1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione (PubChem CID 117407059) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione
PubChem CID117407059
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione
SMILESCNCC(=O)c1ccc(N2CC(=O)NCC2=O)cc1
InChIInChI=1S/C13H15N3O3/c1-14-6-11(17)9-2-4-10(5-3-9)16-8-12(18)15-7-13(16)19/h2-5,14H,6-8H2,1H3,(H,15,18)
InChIKeyXJMMPTNWVCEMBU-UHFFFAOYSA-N
XLogP-0.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione?
The IUPAC name of 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione (CID 117407059) is 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione?
The canonical SMILES for 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione is CNCC(=O)c1ccc(N2CC(=O)NCC2=O)cc1.
What is the InChIKey of 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione?
The InChIKey is XJMMPTNWVCEMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-14-6-11(17)9-2-4-10(5-3-9)16-8-12(18)15-7-13(16)19/h2-5,14H,6-8H2,1H3,(H,15,18).
What are the key properties of 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione?
1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione has a molecular weight of 261.28 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methylamino)acetyl]phenyl]piperazine-2,5-dione is sourced from PubChem (CID 117407059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).