1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione

C15H19BrN2O2 — CID 79936907

IUPAC1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(CC(CBr)c2ccccc2)CC1=O
InChIInChI=1S/C15H19BrN2O2/c1-2-17-10-15(20)18(11-14(17)19)9-13(8-16)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyHJAARPZWDMIOTI-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.86
Rot. Bonds5

About 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione

1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione (PubChem CID 79936907) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione
PubChem CID79936907
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(CC(CBr)c2ccccc2)CC1=O
InChIInChI=1S/C15H19BrN2O2/c1-2-17-10-15(20)18(11-14(17)19)9-13(8-16)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyHJAARPZWDMIOTI-UHFFFAOYSA-N
XLogP1.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione (CID 79936907) is 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(CC(CBr)c2ccccc2)CC1=O.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione?
The InChIKey is HJAARPZWDMIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-2-17-10-15(20)18(11-14(17)19)9-13(8-16)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione?
1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione has a molecular weight of 339.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione is sourced from PubChem (CID 79936907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).