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

C20H22N2O4 — CID 22399263

IUPAC3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O4/c23-19(24)9-14-26-18-8-4-7-17(15-18)21-10-12-22(13-11-21)20(25)16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,23,24)
InChIKeyHCZABFQRDORVOO-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds6

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

3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid (PubChem CID 22399263) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
PubChem CID22399263
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O4/c23-19(24)9-14-26-18-8-4-7-17(15-18)21-10-12-22(13-11-21)20(25)16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,23,24)
InChIKeyHCZABFQRDORVOO-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-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
3-[2-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid
CID 22399381
[4-(3-ethoxyphenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 129043282
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
2-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]phenoxy]acetic acid
CID 22399413
[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 55997430
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
CID 4740871

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid (CID 22399263) is 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid is O=C(O)CCOc1cccc(N2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
The InChIKey is HCZABFQRDORVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(24)9-14-26-18-8-4-7-17(15-18)21-10-12-22(13-11-21)20(25)16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,23,24).
What are the key properties of 3-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid?
3-[3-(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-[3-(4-benzoylpiperazin-1-yl)phenoxy]propanoic acid is sourced from PubChem (CID 22399263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).