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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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).