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

C15H22N2O3 — CID 82889522

IUPAC4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCN2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O3/c1-12-3-4-13(15(18)19)14(11-12)20-10-9-17-7-5-16(2)6-8-17/h3-4,11H,5-10H2,1-2H3,(H,18,19)
InChIKeyZLGDNSNEBUDGEJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.32
Rot. Bonds5

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

4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid (PubChem CID 82889522) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
PubChem CID82889522
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCN2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O3/c1-12-3-4-13(15(18)19)14(11-12)20-10-9-17-7-5-16(2)6-8-17/h3-4,11H,5-10H2,1-2H3,(H,18,19)
InChIKeyZLGDNSNEBUDGEJ-UHFFFAOYSA-N
XLogP1.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-4-methylbenzoic acid
CID 61379420
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[4-[2-(2,5-dimethylphenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521786
1-[4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 82886096
(1R)-1-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82889440
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 55244767
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 19039530
1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93192756

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid (CID 82889522) is 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid is Cc1ccc(C(=O)O)c(OCCN2CCN(C)CC2)c1.
What is the InChIKey of 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The InChIKey is ZLGDNSNEBUDGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-3-4-13(15(18)19)14(11-12)20-10-9-17-7-5-16(2)6-8-17/h3-4,11H,5-10H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid?
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 82889522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).