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

C16H24N2O2 — CID 114485540

IUPAC3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-12-9-13(15(19)20)5-6-14(12)10-18-8-7-17(4)16(2,3)11-18/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20)
InChIKeyLRKWNSWAAKQFJI-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.22
Rot. Bonds3

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

3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 114485540) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
PubChem CID114485540
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-12-9-13(15(19)20)5-6-14(12)10-18-8-7-17(4)16(2,3)11-18/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20)
InChIKeyLRKWNSWAAKQFJI-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635500
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639065
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
1-(4-methylphenyl)-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634955
5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63610264
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 102768228
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid (CID 114485540) is 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid is Cc1cc(C(=O)O)ccc1CN1CCN(C)C(C)(C)C1.
What is the InChIKey of 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is LRKWNSWAAKQFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-9-13(15(19)20)5-6-14(12)10-18-8-7-17(4)16(2,3)11-18/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114485540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).