1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione

C23H26N2O3 — CID 96574461

IUPAC1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
SMILESCCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)C(C)=O
InChIInChI=1S/C23H26N2O3/c1-3-4-12-21-15-24(22(27)16-25(21)23(28)17(2)26)20-13-8-11-19(14-20)18-9-6-5-7-10-18/h5-11,13-14,21H,3-4,12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyHEGHPUQZMHVNDM-NRFANRHFSA-N
MW378.47 g/mol
LogP3.68
Rot. Bonds6

About 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione

1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione (PubChem CID 96574461) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
PubChem CID96574461
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
SMILESCCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)C(C)=O
InChIInChI=1S/C23H26N2O3/c1-3-4-12-21-15-24(22(27)16-25(21)23(28)17(2)26)20-13-8-11-19(14-20)18-9-6-5-7-10-18/h5-11,13-14,21H,3-4,12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyHEGHPUQZMHVNDM-NRFANRHFSA-N
XLogP3.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
CID 70730178
(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one
CID 96572578
4-(3-aminopropanoyl)-5-butyl-1-(3-phenylphenyl)piperazin-2-one
CID 70748407
5-butyl-4-(3-hydroxypropanoyl)-1-(3-phenylphenyl)piperazin-2-one
CID 70785641
(5R)-5-butyl-4-(1-methylimidazole-2-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
CID 96582094
5-butyl-4-(1-methylimidazole-2-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
CID 70786611
4-(2-aminoacetyl)-5-benzyl-1-(3-phenylphenyl)piperazin-2-one
CID 70738705
5-butyl-4-(2-ethylpyrimidine-5-carbonyl)-1-(3-methylphenyl)piperazin-2-one
CID 70782872
(5R)-5-butyl-1-(3-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 96575129
(5R)-5-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
CID 96582352
(5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one
CID 96572867
(5R)-4-(4-aminobutanoyl)-5-butyl-1-(4-chlorophenyl)piperazin-2-one
CID 126451438

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione (CID 96574461) is 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione is CCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)C(C)=O.
What is the InChIKey of 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
The InChIKey is HEGHPUQZMHVNDM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-4-12-21-15-24(22(27)16-25(21)23(28)17(2)26)20-13-8-11-19(14-20)18-9-6-5-7-10-18/h5-11,13-14,21H,3-4,12,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione has a molecular weight of 378.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 96574461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).