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

C19H18N2O2 — CID 102507009

IUPAC(3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)/C(=C/c2ccccc2)NC(=O)[C@@H]1Cc1ccccc1
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/h2-12,17H,13H2,1H3,(H,20,22)/b16-12-/t17-/m0/s1
InChIKeyJPRVULUNPXHWPZ-WBILKINKSA-N
MW306.37 g/mol
LogP2.23
Rot. Bonds3

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

(3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione (PubChem CID 102507009) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione
PubChem CID102507009
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione
SMILESCN1C(=O)/C(=C/c2ccccc2)NC(=O)[C@@H]1Cc1ccccc1
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/h2-12,17H,13H2,1H3,(H,20,22)/b16-12-/t17-/m0/s1
InChIKeyJPRVULUNPXHWPZ-WBILKINKSA-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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Related Compounds

(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
CID 13416223
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate
CID 67866774
(5S)-5-benzyl-2,2-dimethyl-1-propylimidazolidin-4-one
CID 101208884
3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione
CID 68518847
(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 68519887
(6E)-3-benzyl-6-[(5-bromo-2H-triazol-4-yl)methylidene]-1,4-dimethylpiperazine-2,5-dione
CID 68518845
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282
3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
CID 4888137
5-benzyl-2,4-dioxoimidazolidine-1-carboxamide
CID 70583178
6-benzyl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 64881451

Frequently Asked Questions

What is the IUPAC name of (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione?
The IUPAC name of (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione (CID 102507009) is (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione is CN1C(=O)/C(=C/c2ccccc2)NC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione?
The InChIKey is JPRVULUNPXHWPZ-WBILKINKSA-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/h2-12,17H,13H2,1H3,(H,20,22)/b16-12-/t17-/m0/s1.
What are the key properties of (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione?
(3Z,6S)-6-benzyl-3-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 (3Z,6S)-6-benzyl-3-benzylidene-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 102507009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).