(6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione

C15H18N2O2 — CID 5386403

IUPAC(6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)/C=C1\C(=O)NCC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H18N2O2/c1-11(2)8-13-15(19)16-9-14(18)17(13)10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,16,19)/b13-8+
InChIKeyMKIBACJBLXJGIH-MDWZMJQESA-N
MW258.32 g/mol
LogP1.68
Rot. Bonds3

About (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione

(6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione (PubChem CID 5386403) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione
PubChem CID5386403
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)/C=C1\C(=O)NCC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H18N2O2/c1-11(2)8-13-15(19)16-9-14(18)17(13)10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,16,19)/b13-8+
InChIKeyMKIBACJBLXJGIH-MDWZMJQESA-N
XLogP1.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione?
The IUPAC name of (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione (CID 5386403) is (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione.
What is the SMILES notation for (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione?
The canonical SMILES for (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione is CC(C)/C=C1\C(=O)NCC(=O)N1Cc1ccccc1.
What is the InChIKey of (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione?
The InChIKey is MKIBACJBLXJGIH-MDWZMJQESA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(2)8-13-15(19)16-9-14(18)17(13)10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,16,19)/b13-8+.
What are the key properties of (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione?
(6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione has a molecular weight of 258.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione is sourced from PubChem (CID 5386403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).