6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione

C16H18N2O3 — CID 85349615

IUPAC6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione
SMILESC=CCCCN1C(=O)C(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C16H18N2O3/c1-2-3-7-10-18-15(20)13(17-14(19)16(18)21)11-12-8-5-4-6-9-12/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,17,19)
InChIKeyNIRYILUAPYHRRX-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.05
Rot. Bonds6

About 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione

6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione (PubChem CID 85349615) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione.

Molecular Properties

Compound Name6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione
PubChem CID85349615
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione
SMILESC=CCCCN1C(=O)C(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C16H18N2O3/c1-2-3-7-10-18-15(20)13(17-14(19)16(18)21)11-12-8-5-4-6-9-12/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,17,19)
InChIKeyNIRYILUAPYHRRX-UHFFFAOYSA-N
XLogP1.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione?
The IUPAC name of 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione (CID 85349615) is 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione.
What is the SMILES notation for 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione?
The canonical SMILES for 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione is C=CCCCN1C(=O)C(=O)NC(Cc2ccccc2)C1=O.
What is the InChIKey of 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione?
The InChIKey is NIRYILUAPYHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-3-7-10-18-15(20)13(17-14(19)16(18)21)11-12-8-5-4-6-9-12/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,17,19).
What are the key properties of 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione?
6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione has a molecular weight of 286.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-pent-4-enylpiperazine-2,3,5-trione is sourced from PubChem (CID 85349615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).