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

C15H20N2O2 — CID 19297267

IUPAC1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C15H20N2O2/c1-12-3-5-14(6-4-12)11-16-7-9-17(10-8-16)15(19)13(2)18/h3-6H,7-11H2,1-2H3
InChIKeyVVPWZYFEHQWLDO-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.23
Rot. Bonds3

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

1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione (PubChem CID 19297267) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
PubChem CID19297267
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C15H20N2O2/c1-12-3-5-14(6-4-12)11-16-7-9-17(10-8-16)15(19)13(2)18/h3-6H,7-11H2,1-2H3
InChIKeyVVPWZYFEHQWLDO-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-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 25236881
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987
4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104047
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113107050
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027
4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
CID 123223011
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione (CID 19297267) is 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
The InChIKey is VVPWZYFEHQWLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-3-5-14(6-4-12)11-16-7-9-17(10-8-16)15(19)13(2)18/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione?
1-[4-[(4-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-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 19297267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).