2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid

C14H18N2O3 — CID 2050629

IUPAC2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H18N2O3/c1-11-2-4-12(5-3-11)14(19)16-8-6-15(7-9-16)10-13(17)18/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeySBMFHQLBSOOLEX-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.84
Rot. Bonds3

About 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid

2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid (PubChem CID 2050629) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
PubChem CID2050629
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H18N2O3/c1-11-2-4-12(5-3-11)14(19)16-8-6-15(7-9-16)10-13(17)18/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeySBMFHQLBSOOLEX-UHFFFAOYSA-N
XLogP0.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]acetic acid
CID 43521327
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4739681
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
1-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 110366584
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid (CID 2050629) is 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid is Cc1ccc(C(=O)N2CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid?
The InChIKey is SBMFHQLBSOOLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11-2-4-12(5-3-11)14(19)16-8-6-15(7-9-16)10-13(17)18/h2-5H,6-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid?
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 2050629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).