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

C15H22N2O4 — CID 3151266

IUPAC4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
SMILESCN1CCN(CC(O)COc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H22N2O4/c1-16-6-8-17(9-7-16)10-13(18)11-21-14-4-2-12(3-5-14)15(19)20/h2-5,13,18H,6-11H2,1H3,(H,19,20)
InChIKeyYNZWCLBLYHODFQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.37
Rot. Bonds6

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

4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid (PubChem CID 3151266) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
PubChem CID3151266
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
SMILESCN1CCN(CC(O)COc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H22N2O4/c1-16-6-8-17(9-7-16)10-13(18)11-21-14-4-2-12(3-5-14)15(19)20/h2-5,13,18H,6-11H2,1H3,(H,19,20)
InChIKeyYNZWCLBLYHODFQ-UHFFFAOYSA-N
XLogP0.37
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
4-[(4-methylpiperazin-1-yl)methoxy]benzoic acid
CID 20993713
1-[4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 82037453
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid?
The IUPAC name of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid (CID 3151266) is 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid is CN1CCN(CC(O)COc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid?
The InChIKey is YNZWCLBLYHODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-16-6-8-17(9-7-16)10-13(18)11-21-14-4-2-12(3-5-14)15(19)20/h2-5,13,18H,6-11H2,1H3,(H,19,20).
What are the key properties of 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid?
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 3151266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).