3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid

C14H18N2O3 — CID 170861612

IUPAC3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
SMILESCN1CCN(CC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H18N2O3/c1-15-5-7-16(8-6-15)10-13(17)11-3-2-4-12(9-11)14(18)19/h2-4,9H,5-8,10H2,1H3,(H,18,19)
InChIKeyCNAJOIGCDARBEY-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.81
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid

3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid (PubChem CID 170861612) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
PubChem CID170861612
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
SMILESCN1CCN(CC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H18N2O3/c1-15-5-7-16(8-6-15)10-13(17)11-3-2-4-12(9-11)14(18)19/h2-4,9H,5-8,10H2,1H3,(H,18,19)
InChIKeyCNAJOIGCDARBEY-UHFFFAOYSA-N
XLogP0.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
1-[3-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862084
2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
CID 43794788
2-(4-methylpiperazin-1-yl)-1-(3-pyrrolidin-1-ylphenyl)ethanone;hydrochloride
CID 170862215
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea
CID 170861674
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853
benzoic acid;1,4-dimethylpiperazine
CID 166460840
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
CID 170861659

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid (CID 170861612) is 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid is CN1CCN(CC(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
The InChIKey is CNAJOIGCDARBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15-5-7-16(8-6-15)10-13(17)11-3-2-4-12(9-11)14(18)19/h2-4,9H,5-8,10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid?
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid is sourced from PubChem (CID 170861612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).