(3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione

C19H18N2O2 — CID 44614255

IUPAC(3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2ccccc2)NC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-21-17(13-15-10-6-3-7-11-15)18(22)20-16(19(21)23)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)/b17-13-/t16-/m0/s1
InChIKeyUQQIPIPADMCILH-MUBYSKIDSA-N
MW306.37 g/mol
LogP2.23
Rot. Bonds3

About (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione

(3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione (PubChem CID 44614255) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione
PubChem CID44614255
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](Cc2ccccc2)NC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-21-17(13-15-10-6-3-7-11-15)18(22)20-16(19(21)23)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)/b17-13-/t16-/m0/s1
InChIKeyUQQIPIPADMCILH-MUBYSKIDSA-N
XLogP2.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.23
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 (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione (CID 44614255) is (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione is CN1C(=O)[C@H](Cc2ccccc2)NC(=O)/C1=C/c1ccccc1.
What is the InChIKey of (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione?
The InChIKey is UQQIPIPADMCILH-MUBYSKIDSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-21-17(13-15-10-6-3-7-11-15)18(22)20-16(19(21)23)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)/b17-13-/t16-/m0/s1.
What are the key properties of (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione?
(3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione has a molecular weight of 306.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 44614255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).