(3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione

C20H20N2O3 — CID 56600878

IUPAC(3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
SMILESCOc1ccc(/C=C2/C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C)cc1
InChIInChI=1S/C20H20N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/b18-13-/t17-/m0/s1
InChIKeyLNJXHMVOPQVJDF-XIDKLXSXSA-N
MW336.39 g/mol
LogP2.24
Rot. Bonds4

About (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione

(3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione (PubChem CID 56600878) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
PubChem CID56600878
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
SMILESCOc1ccc(/C=C2/C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C)cc1
InChIInChI=1S/C20H20N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/b18-13-/t17-/m0/s1
InChIKeyLNJXHMVOPQVJDF-XIDKLXSXSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.24
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 (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione (CID 56600878) is (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione is COc1ccc(/C=C2/C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C)cc1.
What is the InChIKey of (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
The InChIKey is LNJXHMVOPQVJDF-XIDKLXSXSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/b18-13-/t17-/m0/s1.
What are the key properties of (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
(3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione has a molecular weight of 336.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 56600878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).