1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione

C22H24N2O3 — CID 70725997

IUPAC1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione
SMILESCc1ccc(N2CC(C)N(C(=O)C(=O)CCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H24N2O3/c1-16-8-11-19(12-9-16)24-14-17(2)23(15-21(24)26)22(27)20(25)13-10-18-6-4-3-5-7-18/h3-9,11-12,17H,10,13-15H2,1-2H3
InChIKeyGRLLXXPDPAIPSG-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.76
Rot. Bonds5

About 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione

1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione (PubChem CID 70725997) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione.

Molecular Properties

Compound Name1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione
PubChem CID70725997
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione
SMILESCc1ccc(N2CC(C)N(C(=O)C(=O)CCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H24N2O3/c1-16-8-11-19(12-9-16)24-14-17(2)23(15-21(24)26)22(27)20(25)13-10-18-6-4-3-5-7-18/h3-9,11-12,17H,10,13-15H2,1-2H3
InChIKeyGRLLXXPDPAIPSG-UHFFFAOYSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[2-(3-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580506
(5S)-4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96577871
5-methyl-1-(4-methylphenyl)-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 70759970
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
5-benzyl-1-(4-methylphenyl)-4-(2-methylpropanoyl)piperazin-2-one
CID 70749410
(5S)-5-methyl-1-(4-methylphenyl)-4-(2-propylsulfanylacetyl)piperazin-2-one
CID 96580243
5-benzyl-4-(cyclopropanecarbonyl)-1-(4-methylphenyl)piperazin-2-one
CID 70728334
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 7255054
(5R)-5-methyl-1-(4-methylphenyl)-4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-2-one
CID 96577215
4-(cyclopentanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70743002
(5R)-5-methyl-1-(3-methylphenyl)-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 96577675
5-methyl-1-(4-methylphenyl)-4-[3-(1-methylpiperidin-4-yl)propanoyl]piperazin-2-one
CID 70767280

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione?
The IUPAC name of 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione (CID 70725997) is 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione.
What is the SMILES notation for 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione?
The canonical SMILES for 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione is Cc1ccc(N2CC(C)N(C(=O)C(=O)CCc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione?
The InChIKey is GRLLXXPDPAIPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16-8-11-19(12-9-16)24-14-17(2)23(15-21(24)26)22(27)20(25)13-10-18-6-4-3-5-7-18/h3-9,11-12,17H,10,13-15H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione?
1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione has a molecular weight of 364.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-4-phenylbutane-1,2-dione is sourced from PubChem (CID 70725997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).