4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid

C13H18N2O3 — CID 20993713

IUPAC4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid
SMILESCN1CCN(COc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H18N2O3/c1-14-6-8-15(9-7-14)10-18-12-4-2-11(3-5-12)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyNPICFJGTHSOTOY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.97
Rot. Bonds4

About 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid

4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid (PubChem CID 20993713) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid
PubChem CID20993713
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid
SMILESCN1CCN(COc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H18N2O3/c1-14-6-8-15(9-7-14)10-18-12-4-2-11(3-5-12)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyNPICFJGTHSOTOY-UHFFFAOYSA-N
XLogP0.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methoxy]benzoic acid
CID 20985299
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
CID 170861800
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 82037453
benzoic acid;1,4-dimethylpiperazine
CID 166460840
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid (CID 20993713) is 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid is CN1CCN(COc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid?
The InChIKey is NPICFJGTHSOTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-6-8-15(9-7-14)10-18-12-4-2-11(3-5-12)13(16)17/h2-5H,6-10H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid?
4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid is sourced from PubChem (CID 20993713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).