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

C15H20N2O4 — CID 107673791

IUPAC3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H20N2O4/c1-11-9-12(15(19)20)3-4-13(11)21-10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyYZHVWNOOIFYJCB-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.85
Rot. Bonds4

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

3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (PubChem CID 107673791) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
PubChem CID107673791
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H20N2O4/c1-11-9-12(15(19)20)3-4-13(11)21-10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyYZHVWNOOIFYJCB-UHFFFAOYSA-N
XLogP0.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 106954733
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 107689650
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568061
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (CID 107673791) is 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is Cc1cc(C(=O)O)ccc1OCC(=O)N1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The InChIKey is YZHVWNOOIFYJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-9-12(15(19)20)3-4-13(11)21-10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 107673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).