2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid

C13H18N2O3 — CID 83525519

IUPAC2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-13(17)10-18-12-3-1-11(2-4-12)9-15-7-5-14-6-8-15/h1-4,14H,5-10H2,(H,16,17)
InChIKeySLVAXBZWOGQDBT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.56
Rot. Bonds5

About 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid

2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid (PubChem CID 83525519) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
PubChem CID83525519
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-13(17)10-18-12-3-1-11(2-4-12)9-15-7-5-14-6-8-15/h1-4,14H,5-10H2,(H,16,17)
InChIKeySLVAXBZWOGQDBT-UHFFFAOYSA-N
XLogP0.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 99941147
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335
2-phenoxyacetic acid;piperazine
CID 54610102
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634
1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
CID 175666917
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 74245862

Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid (CID 83525519) is 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid is O=C(O)COc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid?
The InChIKey is SLVAXBZWOGQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-13(17)10-18-12-3-1-11(2-4-12)9-15-7-5-14-6-8-15/h1-4,14H,5-10H2,(H,16,17).
What are the key properties of 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid?
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid is sourced from PubChem (CID 83525519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).