4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid

C20H22N2O4 — CID 4740871

IUPAC4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C20H22N2O4/c23-19(10-15-26-18-4-2-1-3-5-18)22-13-11-21(12-14-22)17-8-6-16(7-9-17)20(24)25/h1-9H,10-15H2,(H,24,25)
InChIKeyAJHCWBVXMZYVAR-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds6

About 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid

4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid (PubChem CID 4740871) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
PubChem CID4740871
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C20H22N2O4/c23-19(10-15-26-18-4-2-1-3-5-18)22-13-11-21(12-14-22)17-8-6-16(7-9-17)20(24)25/h1-9H,10-15H2,(H,24,25)
InChIKeyAJHCWBVXMZYVAR-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

1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
3-phenoxy-1-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076206
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113078847
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
3-(2-hydroxyphenoxy)-1-[4-(4-phenoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741032
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid (CID 4740871) is 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid?
The InChIKey is AJHCWBVXMZYVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(10-15-26-18-4-2-1-3-5-18)22-13-11-21(12-14-22)17-8-6-16(7-9-17)20(24)25/h1-9H,10-15H2,(H,24,25).
What are the key properties of 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid?
4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic 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 4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 4740871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).