3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid

C15H22N2O2 — CID 114537327

IUPAC3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC(C)N(C)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-10-7-13(15(18)19)5-6-14(10)17-8-11(2)16(4)12(3)9-17/h5-7,11-12H,8-9H2,1-4H3,(H,18,19)
InChIKeyGLHMVIIHYNLBTI-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.22
Rot. Bonds2

About 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid

3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid (PubChem CID 114537327) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
PubChem CID114537327
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC(C)N(C)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-10-7-13(15(18)19)5-6-14(10)17-8-11(2)16(4)12(3)9-17/h5-7,11-12H,8-9H2,1-4H3,(H,18,19)
InChIKeyGLHMVIIHYNLBTI-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
CID 79686617
4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-methylbenzoic acid
CID 102933176
4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid
CID 63212722
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
CID 43342216
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
4-(4-amino-2-methylphenyl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 175516280
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid (CID 114537327) is 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid is Cc1cc(C(=O)O)ccc1N1CC(C)N(C)C(C)C1.
What is the InChIKey of 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
The InChIKey is GLHMVIIHYNLBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-7-13(15(18)19)5-6-14(10)17-8-11(2)16(4)12(3)9-17/h5-7,11-12H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid?
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 114537327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).