(6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione

C25H22N2O3 — CID 10620878

IUPAC(6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione
SMILESCOC1(c2ccccc2)NC(=O)/C(=C\c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H22N2O3/c1-30-25(21-15-9-4-10-16-21)24(29)27(18-20-13-7-3-8-14-20)22(23(28)26-25)17-19-11-5-2-6-12-19/h2-17H,18H2,1H3,(H,26,28)/b22-17+
InChIKeyPZTCDWHVKMSDDC-OQKWZONESA-N
MW398.46 g/mol
LogP3.69
Rot. Bonds5

About (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione

(6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione (PubChem CID 10620878) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name(6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione
PubChem CID10620878
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione
SMILESCOC1(c2ccccc2)NC(=O)/C(=C\c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H22N2O3/c1-30-25(21-15-9-4-10-16-21)24(29)27(18-20-13-7-3-8-14-20)22(23(28)26-25)17-19-11-5-2-6-12-19/h2-17H,18H2,1H3,(H,26,28)/b22-17+
InChIKeyPZTCDWHVKMSDDC-OQKWZONESA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
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 (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione?
The IUPAC name of (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione (CID 10620878) is (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione.
What is the SMILES notation for (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione?
The canonical SMILES for (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione is COC1(c2ccccc2)NC(=O)/C(=C\c2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione?
The InChIKey is PZTCDWHVKMSDDC-OQKWZONESA-N. The full InChI is InChI=1S/C25H22N2O3/c1-30-25(21-15-9-4-10-16-21)24(29)27(18-20-13-7-3-8-14-20)22(23(28)26-25)17-19-11-5-2-6-12-19/h2-17H,18H2,1H3,(H,26,28)/b22-17+.
What are the key properties of (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione?
(6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione has a molecular weight of 398.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-1-benzyl-6-benzylidene-3-methoxy-3-phenylpiperazine-2,5-dione is sourced from PubChem (CID 10620878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).