5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid

C21H24ClNO2 — CID 158693465

IUPAC5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClNO2/c1-14-11-15(2)18(21(24)25)13-17(14)12-16-7-9-23(10-8-16)20-6-4-3-5-19(20)22/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,24,25)
InChIKeyHRSZNWBHBJXHQN-UHFFFAOYSA-N
MW357.88 g/mol
LogP5.11
Rot. Bonds4

About 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid

5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid (PubChem CID 158693465) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
PubChem CID158693465
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClNO2/c1-14-11-15(2)18(21(24)25)13-17(14)12-16-7-9-23(10-8-16)20-6-4-3-5-19(20)22/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,24,25)
InChIKeyHRSZNWBHBJXHQN-UHFFFAOYSA-N
XLogP5.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)piperidin-4-amine;5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;3-[4-[5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;methyl 5-bromo-2,4-dimethylbenzoate;methyl 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoate;3-piperazin-1-ylbenzenesulfonamide
CID 159241566
[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone
CID 159353323
5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158700004
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
[1-(2-ethylphenyl)piperidin-4-yl]methanol
CID 117027933
1-[2-(4-ethylpiperidin-1-yl)phenyl]ethanone
CID 61420820

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid (CID 158693465) is 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
The InChIKey is HRSZNWBHBJXHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-14-11-15(2)18(21(24)25)13-17(14)12-16-7-9-23(10-8-16)20-6-4-3-5-19(20)22/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,24,25).
What are the key properties of 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid has a molecular weight of 357.88 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 158693465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).