3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid

C13H18N2O2 — CID 62121474

IUPAC3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCN(C)CC1
InChIInChI=1S/C13H18N2O2/c1-10-9-11(13(16)17)3-4-12(10)15-7-5-14(2)6-8-15/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyADRKHOSROXDHFL-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.45
Rot. Bonds2

About 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid

3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 62121474) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID62121474
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCN(C)CC1
InChIInChI=1S/C13H18N2O2/c1-10-9-11(13(16)17)3-4-12(10)15-7-5-14(2)6-8-15/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyADRKHOSROXDHFL-UHFFFAOYSA-N
XLogP1.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
CID 43342216
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
CID 79686617
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid (CID 62121474) is 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid is Cc1cc(C(=O)O)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is ADRKHOSROXDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-9-11(13(16)17)3-4-12(10)15-7-5-14(2)6-8-15/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid?
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 62121474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).