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

C14H18N2O3 — CID 66545464

IUPAC2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
SMILESCN1CCN(C(=O)Cc2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H18N2O3/c1-15-6-8-16(9-7-15)13(17)10-11-4-2-3-5-12(11)14(18)19/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyLWBGAGNJCNRMNR-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.70
Rot. Bonds3

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

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid (PubChem CID 66545464) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
PubChem CID66545464
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
SMILESCN1CCN(C(=O)Cc2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H18N2O3/c1-15-6-8-16(9-7-15)13(17)10-11-4-2-3-5-12(11)14(18)19/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyLWBGAGNJCNRMNR-UHFFFAOYSA-N
XLogP0.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetic acid
CID 114199768
2-[2-(aminomethyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 81318146
2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 115923844
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 114678070
2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601774
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923875
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
CID 11743885
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid (CID 66545464) is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid is CN1CCN(C(=O)Cc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid?
The InChIKey is LWBGAGNJCNRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15-6-8-16(9-7-15)13(17)10-11-4-2-3-5-12(11)14(18)19/h2-5H,6-10H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid?
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 66545464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).