3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid

C20H22N2O4 — CID 22399381

IUPAC3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O4/c23-19(24)10-15-26-18-9-5-4-8-17(18)21-11-13-22(14-12-21)20(25)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24)
InChIKeyKELPVIIXZBKYJS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds6

About 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid

3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid (PubChem CID 22399381) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
PubChem CID22399381
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O4/c23-19(24)10-15-26-18-9-5-4-8-17(18)21-11-13-22(14-12-21)20(25)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24)
InChIKeyKELPVIIXZBKYJS-UHFFFAOYSA-N
XLogP2.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399263
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9415328
4-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butanoic acid
CID 119994243
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 9415526
[4-(2-ethoxyphenyl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 9415301
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid (CID 22399381) is 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid is O=C(O)CCOc1ccccc1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
The InChIKey is KELPVIIXZBKYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(24)10-15-26-18-9-5-4-8-17(18)21-11-13-22(14-12-21)20(25)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid is sourced from PubChem (CID 22399381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).