4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid

C21H24N2O5 — CID 24746950

IUPAC4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid
SMILESCc1ccc(N2CCN(Cc3ccccc3)CC2=O)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-15-8-9-18(16(2)12-15)21-11-10-20(14-19(21)22)13-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,12H,10-11,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIIEKXJPRTBHZQI-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.31
Rot. Bonds3

About 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid

4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid (PubChem CID 24746950) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid
PubChem CID24746950
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid
SMILESCc1ccc(N2CCN(Cc3ccccc3)CC2=O)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-15-8-9-18(16(2)12-15)21-11-10-20(14-19(21)22)13-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,12H,10-11,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIIEKXJPRTBHZQI-UHFFFAOYSA-N
XLogP2.31
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid?
The IUPAC name of 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid (CID 24746950) is 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid.
What is the SMILES notation for 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid?
The canonical SMILES for 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid is Cc1ccc(N2CCN(Cc3ccccc3)CC2=O)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid?
The InChIKey is IIEKXJPRTBHZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.C2H2O4/c1-15-8-9-18(16(2)12-15)21-11-10-20(14-19(21)22)13-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,12H,10-11,13-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid?
4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid has a molecular weight of 384.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one;oxalic acid is sourced from PubChem (CID 24746950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).