3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid

C22H25NO3 — CID 166370510

IUPAC3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid
SMILESCc1ccc(C)c(CC(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C22H25NO3/c1-15-6-7-16(2)20(12-15)14-21(24)23-10-8-17(9-11-23)18-4-3-5-19(13-18)22(25)26/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,25,26)
InChIKeyFLJKJQKWHGVFRJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.95
Rot. Bonds4

About 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid

3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid (PubChem CID 166370510) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid
PubChem CID166370510
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid
SMILESCc1ccc(C)c(CC(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C22H25NO3/c1-15-6-7-16(2)20(12-15)14-21(24)23-10-8-17(9-11-23)18-4-3-5-19(13-18)22(25)26/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,25,26)
InChIKeyFLJKJQKWHGVFRJ-UHFFFAOYSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 106838819
2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
CID 155822930
1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 82688404
N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide
CID 110812883
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 72851249
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylic acid
CID 62539492
2-(2,5-dimethylphenyl)-1-(4-hydroxyiminopiperidin-1-yl)ethanone
CID 62538187
2-(2,5-dimethylphenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802397
4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
CID 166275386

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid (CID 166370510) is 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid is Cc1ccc(C)c(CC(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)c1.
What is the InChIKey of 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid?
The InChIKey is FLJKJQKWHGVFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-6-7-16(2)20(12-15)14-21(24)23-10-8-17(9-11-23)18-4-3-5-19(13-18)22(25)26/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid?
3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 166370510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).