4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid

C17H24N2O3 — CID 82098950

IUPAC4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN2CCNCC2)cc1C
InChIInChI=1S/C17H24N2O3/c1-12-3-4-14(9-13(12)2)17(22)15(10-16(20)21)11-19-7-5-18-6-8-19/h3-4,9,15,18H,5-8,10-11H2,1-2H3,(H,20,21)
InChIKeyHTFQWLFBQFRZGJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.48
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid

4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid (PubChem CID 82098950) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid
PubChem CID82098950
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN2CCNCC2)cc1C
InChIInChI=1S/C17H24N2O3/c1-12-3-4-14(9-13(12)2)17(22)15(10-16(20)21)11-19-7-5-18-6-8-19/h3-4,9,15,18H,5-8,10-11H2,1-2H3,(H,20,21)
InChIKeyHTFQWLFBQFRZGJ-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098824
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098895
1-[3-(3,4-dimethylphenyl)-2-methylpropyl]piperazine
CID 82118543
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708769
N-(3,4-dimethylphenyl)-2-piperazin-1-ylacetamide;hydrochloride
CID 132965081
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
CID 122559628
2-amino-1-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 67792210
1-(3-bromophenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 116924027
1-(3,6-dimethyl-2-propan-2-yloxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82266866

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid (CID 82098950) is 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid is Cc1ccc(C(=O)C(CC(=O)O)CN2CCNCC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid?
The InChIKey is HTFQWLFBQFRZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-3-4-14(9-13(12)2)17(22)15(10-16(20)21)11-19-7-5-18-6-8-19/h3-4,9,15,18H,5-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid?
4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid has a molecular weight of 304.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 82098950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).