3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione

C16H20N2O3 — CID 162955673

IUPAC3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCOC1(Cc2ccccc2)NC(=O)C(=CC(C)C)NC1=O
InChIInChI=1S/C16H20N2O3/c1-11(2)9-13-14(19)18-16(21-3,15(20)17-13)10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKGNQLIBQXKIUBX-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.36
Rot. Bonds4

About 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione

3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione (PubChem CID 162955673) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione
PubChem CID162955673
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCOC1(Cc2ccccc2)NC(=O)C(=CC(C)C)NC1=O
InChIInChI=1S/C16H20N2O3/c1-11(2)9-13-14(19)18-16(21-3,15(20)17-13)10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKGNQLIBQXKIUBX-UHFFFAOYSA-N
XLogP1.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione?
The IUPAC name of 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione (CID 162955673) is 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione.
What is the SMILES notation for 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione?
The canonical SMILES for 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione is COC1(Cc2ccccc2)NC(=O)C(=CC(C)C)NC1=O.
What is the InChIKey of 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione?
The InChIKey is KGNQLIBQXKIUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)9-13-14(19)18-16(21-3,15(20)17-13)10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione?
3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione has a molecular weight of 288.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione is sourced from PubChem (CID 162955673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).