3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid

C20H22N2O3 — CID 122028603

IUPAC3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O3/c23-19(14-16-5-2-1-3-6-16)22-11-9-21(10-12-22)15-17-7-4-8-18(13-17)20(24)25/h1-8,13H,9-12,14-15H2,(H,24,25)
InChIKeyBBUPFBYZSUIYFT-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.27
Rot. Bonds5

About 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122028603) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122028603
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O3/c23-19(14-16-5-2-1-3-6-16)22-11-9-21(10-12-22)15-17-7-4-8-18(13-17)20(24)25/h1-8,13H,9-12,14-15H2,(H,24,25)
InChIKeyBBUPFBYZSUIYFT-UHFFFAOYSA-N
XLogP2.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 120691863
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid (CID 122028603) is 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is BBUPFBYZSUIYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(14-16-5-2-1-3-6-16)22-11-9-21(10-12-22)15-17-7-4-8-18(13-17)20(24)25/h1-8,13H,9-12,14-15H2,(H,24,25).
What are the key properties of 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).