1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione

C14H19N3O2 — CID 117407640

IUPAC1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione
SMILESCC(CCN)c1cccc(N2CCNC(=O)C2=O)c1
InChIInChI=1S/C14H19N3O2/c1-10(5-6-15)11-3-2-4-12(9-11)17-8-7-16-13(18)14(17)19/h2-4,9-10H,5-8,15H2,1H3,(H,16,18)
InChIKeyJZPXLLYVIFFEBF-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.60
Rot. Bonds4

About 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione

1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione (PubChem CID 117407640) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione
PubChem CID117407640
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione
SMILESCC(CCN)c1cccc(N2CCNC(=O)C2=O)c1
InChIInChI=1S/C14H19N3O2/c1-10(5-6-15)11-3-2-4-12(9-11)17-8-7-16-13(18)14(17)19/h2-4,9-10H,5-8,15H2,1H3,(H,16,18)
InChIKeyJZPXLLYVIFFEBF-UHFFFAOYSA-N
XLogP0.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
CID 117440575
1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione
CID 117485632
1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione
CID 117430777
1-[4-(2-hydroxypropyl)phenyl]piperazine-2,3-dione
CID 117373466
3-(3-piperidin-4-ylphenyl)butan-1-amine
CID 117336960
1-(3-butan-2-ylphenyl)-3-methylimidazolidin-2-one
CID 126760369
1-(2-aminoethyl)-3-[1-[3-(2-oxoimidazolidin-1-yl)phenyl]ethyl]-1-(2-phenylethyl)urea
CID 166259470
1-[4-(4-aminobutan-2-yl)phenyl]-3-methylimidazolidin-2-one
CID 117371623
[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168680676
2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 83083752
3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959882
3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal
CID 117438638

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione (CID 117407640) is 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione is CC(CCN)c1cccc(N2CCNC(=O)C2=O)c1.
What is the InChIKey of 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione?
The InChIKey is JZPXLLYVIFFEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(5-6-15)11-3-2-4-12(9-11)17-8-7-16-13(18)14(17)19/h2-4,9-10H,5-8,15H2,1H3,(H,16,18).
What are the key properties of 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione?
1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione has a molecular weight of 261.32 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117407640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).