4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid

C22H25NO4 — CID 166275386

IUPAC4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)N1CCC(c2ccccc2CO)CC1
InChIInChI=1S/C22H25NO4/c1-15-12-18(22(26)27)7-6-17(15)13-21(25)23-10-8-16(9-11-23)20-5-3-2-4-19(20)14-24/h2-7,12,16,24H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyPMIRRQPVVIGXJT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.13
Rot. Bonds5

About 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid

4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid (PubChem CID 166275386) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
PubChem CID166275386
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)N1CCC(c2ccccc2CO)CC1
InChIInChI=1S/C22H25NO4/c1-15-12-18(22(26)27)7-6-17(15)13-21(25)23-10-8-16(9-11-23)20-5-3-2-4-19(20)14-24/h2-7,12,16,24H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyPMIRRQPVVIGXJT-UHFFFAOYSA-N
XLogP3.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
[2-(1-chloropiperidin-4-yl)phenyl]methanol
CID 88589238
4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119184332
3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid
CID 166370510
4-[4-(hydroxymethyl)-3-methylphenyl]piperidine-1-carboxylic acid
CID 66622737
4-[2-[4-hydroxy-4-(oxolan-3-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
CID 166275480
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 113087415
2-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 126833573
4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019626
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid (CID 166275386) is 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CC(=O)N1CCC(c2ccccc2CO)CC1.
What is the InChIKey of 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
The InChIKey is PMIRRQPVVIGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-12-18(22(26)27)7-6-17(15)13-21(25)23-10-8-16(9-11-23)20-5-3-2-4-19(20)14-24/h2-7,12,16,24H,8-11,13-14H2,1H3,(H,26,27).
What are the key properties of 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid?
4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid is sourced from PubChem (CID 166275386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).