3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

C15H22N2O4 — CID 65054045

IUPAC3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(CN2CCN(CCC(=O)O)CC2)ccc1O
InChIInChI=1S/C15H22N2O4/c1-21-14-10-12(2-3-13(14)18)11-17-8-6-16(7-9-17)5-4-15(19)20/h2-3,10,18H,4-9,11H2,1H3,(H,19,20)
InChIKeyLYXPVJUYFXMVGT-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.99
Rot. Bonds6

About 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 65054045) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID65054045
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(CN2CCN(CCC(=O)O)CC2)ccc1O
InChIInChI=1S/C15H22N2O4/c1-21-14-10-12(2-3-13(14)18)11-17-8-6-16(7-9-17)5-4-15(19)20/h2-3,10,18H,4-9,11H2,1H3,(H,19,20)
InChIKeyLYXPVJUYFXMVGT-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65062599
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
CID 2838108
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol
CID 118727082
2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenol
CID 115280838
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (CID 65054045) is 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is COc1cc(CN2CCN(CCC(=O)O)CC2)ccc1O.
What is the InChIKey of 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is LYXPVJUYFXMVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-14-10-12(2-3-13(14)18)11-17-8-6-16(7-9-17)5-4-15(19)20/h2-3,10,18H,4-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65054045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).