4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid

C16H20N2O4 — CID 4739681

IUPAC4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCC(=O)O)CC2)cc1
InChIInChI=1S/C16H20N2O4/c1-12-2-4-13(5-3-12)16(22)18-10-8-17(9-11-18)14(19)6-7-15(20)21/h2-5H,6-11H2,1H3,(H,20,21)
InChIKeyARNVVMSTIUTQNF-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.14
Rot. Bonds4

About 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 4739681) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID4739681
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCC(=O)O)CC2)cc1
InChIInChI=1S/C16H20N2O4/c1-12-2-4-13(5-3-12)16(22)18-10-8-17(9-11-18)14(19)6-7-15(20)21/h2-5H,6-11H2,1H3,(H,20,21)
InChIKeyARNVVMSTIUTQNF-UHFFFAOYSA-N
XLogP1.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 2756480
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422476
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 108534832
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid (CID 4739681) is 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid is Cc1ccc(C(=O)N2CCN(C(=O)CCC(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is ARNVVMSTIUTQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12-2-4-13(5-3-12)16(22)18-10-8-17(9-11-18)14(19)6-7-15(20)21/h2-5H,6-11H2,1H3,(H,20,21).
What are the key properties of 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 4739681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).