1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione

C21H30N2O3 — CID 55589151

IUPAC1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H30N2O3/c1-15-6-7-17(14-16(15)2)18(24)8-9-19(25)22-10-12-23(13-11-22)20(26)21(3,4)5/h6-7,14H,8-13H2,1-5H3
InChIKeyRYNFXEACPVFCKT-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.98
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione

1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 55589151) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
PubChem CID55589151
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H30N2O3/c1-15-6-7-17(14-16(15)2)18(24)8-9-19(25)22-10-12-23(13-11-22)20(26)21(3,4)5/h6-7,14H,8-13H2,1-5H3
InChIKeyRYNFXEACPVFCKT-UHFFFAOYSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(3,4-dimethylphenyl)-4-[4-(furan-3-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 32533921
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49063573
4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
CID 110626293
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688
1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 78850097
2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9405198
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione (CID 55589151) is 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is RYNFXEACPVFCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-6-7-17(14-16(15)2)18(24)8-9-19(25)22-10-12-23(13-11-22)20(26)21(3,4)5/h6-7,14H,8-13H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 55589151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).