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

C23H26N2O3 — CID 70730178

IUPAC1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
SMILESCCCCC1CN(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
InChIKeyHEGHPUQZMHVNDM-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.68
Rot. Bonds6

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

1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione (PubChem CID 70730178) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
PubChem CID70730178
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
SMILESCCCCC1CN(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
InChIKeyHEGHPUQZMHVNDM-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione (CID 70730178) is 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione is CCCCC1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)C(C)=O.
What is the InChIKey of 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
The InChIKey is HEGHPUQZMHVNDM-UHFFFAOYSA-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.
What are the key properties of 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione?
1-[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-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 70730178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).