1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione

C16H20N2O3 — CID 31097688

IUPAC1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1C
InChIInChI=1S/C16H20N2O3/c1-11-3-4-13(9-12(11)2)14(19)5-6-16(21)18-8-7-17-15(20)10-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeyUQJOPKUXCGZLKA-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.22
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione

1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione (PubChem CID 31097688) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
PubChem CID31097688
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1C
InChIInChI=1S/C16H20N2O3/c1-11-3-4-13(9-12(11)2)14(19)5-6-16(21)18-8-7-17-15(20)10-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeyUQJOPKUXCGZLKA-UHFFFAOYSA-N
XLogP1.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62898366
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49063573
4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
CID 62897024
N-[4-oxo-4-(3-oxopiperazin-1-yl)butyl]acetamide
CID 134028981
1-(3,4-dimethylphenyl)-4-[4-(furan-3-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 32533921
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione (CID 31097688) is 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione?
The InChIKey is UQJOPKUXCGZLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-3-4-13(9-12(11)2)14(19)5-6-16(21)18-8-7-17-15(20)10-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,20).
What are the key properties of 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione has a molecular weight of 288.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 31097688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).