4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid

C16H22N2O3 — CID 753025

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)O)CC2)c1C
InChIInChI=1S/C16H22N2O3/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16(20)21/h3-5H,6-11H2,1-2H3,(H,20,21)
InChIKeyYYAJWUWOXLKUAY-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.82
Rot. Bonds4

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 753025) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID753025
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)O)CC2)c1C
InChIInChI=1S/C16H22N2O3/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16(20)21/h3-5H,6-11H2,1-2H3,(H,20,21)
InChIKeyYYAJWUWOXLKUAY-UHFFFAOYSA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2927147
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
Carboxyfentanyl
CID 23635044
3-[4-(2-Tert-butylphenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 49764239
Ethyl 4-(2,3-dimethylphenyl)-1-piperazinecarboxylate
CID 888012
4-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoic acid
CID 3242096
1-(2-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 647180
1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-methyl-1-propanone
CID 897293
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]ethanone
CID 670741
N-(2,3-dimethylphenyl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 5310388
1-Cyclopentyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 6463480
(5Z,8Z,11Z,14Z)-1-(4-(3,4-dimethylphenyl)piperazin-1-yl)icosa-5,8,11,14-tetraen-1-one
CID 44405962

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 753025) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid is Cc1cccc(N2CCN(C(=O)CCC(=O)O)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is YYAJWUWOXLKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16(20)21/h3-5H,6-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 753025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).