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

C15H20N2O3 — CID 82052175

IUPAC2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
SMILESCc1ccc(C(=O)CN2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11-3-4-12(9-13(11)15(19)20)14(18)10-17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyFCTHDSNIGMWWSS-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.12
Rot. Bonds4

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

2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid (PubChem CID 82052175) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
PubChem CID82052175
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
SMILESCc1ccc(C(=O)CN2CCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11-3-4-12(9-13(11)15(19)20)14(18)10-17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyFCTHDSNIGMWWSS-UHFFFAOYSA-N
XLogP1.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
CID 82052169
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
5-[2-(4-methylpiperazin-1-yl)acetyl]pyridine-2-carboxylic acid
CID 170861345
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
CID 170861659
1-[3-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862084
2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
CID 43794788
2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861812
[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
CID 170861800
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The IUPAC name of 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid (CID 82052175) is 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid is Cc1ccc(C(=O)CN2CCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The InChIKey is FCTHDSNIGMWWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-3-4-12(9-13(11)15(19)20)14(18)10-17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid is sourced from PubChem (CID 82052175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).