4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid

C22H25NO3 — CID 119184332

IUPAC4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccccc1C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25NO3/c1-16-4-2-3-5-20(16)18-12-14-23(15-13-18)21(24)11-8-17-6-9-19(10-7-17)22(25)26/h2-7,9-10,18H,8,11-15H2,1H3,(H,25,26)
InChIKeyAETZVPJJSZBMNJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.03
Rot. Bonds5

About 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid

4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 119184332) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID119184332
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccccc1C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25NO3/c1-16-4-2-3-5-20(16)18-12-14-23(15-13-18)21(24)11-8-17-6-9-19(10-7-17)22(25)26/h2-7,9-10,18H,8,11-15H2,1H3,(H,25,26)
InChIKeyAETZVPJJSZBMNJ-UHFFFAOYSA-N
XLogP4.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119182756
4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid
CID 119187124
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
[5-[4-(2-methylphenyl)piperidin-1-yl]-5-oxopentyl]urea
CID 56782456
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
3-amino-1-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119775893
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid (CID 119184332) is 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid is Cc1ccccc1C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is AETZVPJJSZBMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16-4-2-3-5-20(16)18-12-14-23(15-13-18)21(24)11-8-17-6-9-19(10-7-17)22(25)26/h2-7,9-10,18H,8,11-15H2,1H3,(H,25,26).
What are the key properties of 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid?
4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylphenyl)piperidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).