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

C13H18N2O2 — CID 18440347

IUPAC4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
SMILESCN1CCNCC1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyPLFYUHBMIRJLME-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.83
Rot. Bonds3

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

4-[(1-methylpiperazin-2-yl)methyl]benzoic acid (PubChem CID 18440347) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
PubChem CID18440347
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
SMILESCN1CCNCC1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyPLFYUHBMIRJLME-UHFFFAOYSA-N
XLogP0.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Gsk-2879552
CID 66571643
1,4-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 102377
N-isopropylterephthalamic acid
CID 69903
4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 23645373
(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895824
(2S,3S)-3-[4-(4-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895834
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784
4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 86278919
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
CID 90281088
4-(Piperidin-4-yl)benzoic acid
CID 18002462
4-(Piperidin-4-YL)benzoic acid hydrochloride
CID 19381764

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid (CID 18440347) is 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid is CN1CCNCC1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
The InChIKey is PLFYUHBMIRJLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid?
4-[(1-methylpiperazin-2-yl)methyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperazin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 18440347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).