1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione

C15H20N2O2 — CID 19325349

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C15H20N2O2/c1-12-4-3-5-14(10-12)11-16-6-8-17(9-7-16)15(19)13(2)18/h3-5,10H,6-9,11H2,1-2H3
InChIKeyFGEWVFOUDAATRA-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.23
Rot. Bonds3

About 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione (PubChem CID 19325349) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
PubChem CID19325349
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C15H20N2O2/c1-12-4-3-5-14(10-12)11-16-6-8-17(9-7-16)15(19)13(2)18/h3-5,10H,6-9,11H2,1-2H3
InChIKeyFGEWVFOUDAATRA-UHFFFAOYSA-N
XLogP1.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134017425
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione (CID 19325349) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CCN(Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The InChIKey is FGEWVFOUDAATRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-4-3-5-14(10-12)11-16-6-8-17(9-7-16)15(19)13(2)18/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione has a molecular weight of 260.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 19325349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).