2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid

C16H22N2O3 — CID 82052169

IUPAC2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
SMILESCc1ccc(C(=O)CCN2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-3-4-13(11-14(12)16(20)21)15(19)5-6-18-9-7-17(2)8-10-18/h3-4,11H,5-10H2,1-2H3,(H,20,21)
InChIKeyCJKCNXXERXZBPA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.51
Rot. Bonds5

About 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid

2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid (PubChem CID 82052169) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
PubChem CID82052169
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
SMILESCc1ccc(C(=O)CCN2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-3-4-13(11-14(12)16(20)21)15(19)5-6-18-9-7-17(2)8-10-18/h3-4,11H,5-10H2,1-2H3,(H,20,21)
InChIKeyCJKCNXXERXZBPA-UHFFFAOYSA-N
XLogP1.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633
3-(4-methylpiperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 93191629
1-(4-fluoro-3-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050231
1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 82064937
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264457
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
2-methyl-5-[3-(4-methyl-1,4-diazepan-1-yl)prop-1-ynyl]benzoic acid
CID 131743956

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid (CID 82052169) is 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid is Cc1ccc(C(=O)CCN2CCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid?
The InChIKey is CJKCNXXERXZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-3-4-13(11-14(12)16(20)21)15(19)5-6-18-9-7-17(2)8-10-18/h3-4,11H,5-10H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid?
2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid is sourced from PubChem (CID 82052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).