4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid

C22H23ClN2O4 — CID 10669513

IUPAC4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid
SMILESCC(C(=O)NC(=O)c1ccc(C(=O)O)cc1)c1ccc(Cl)cc1N1CCCCC1
InChIInChI=1S/C22H23ClN2O4/c1-14(18-10-9-17(23)13-19(18)25-11-3-2-4-12-25)20(26)24-21(27)15-5-7-16(8-6-15)22(28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyNVPWYEJBPXQBMP-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.09
Rot. Bonds5

About 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid

4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid (PubChem CID 10669513) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid
PubChem CID10669513
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid
SMILESCC(C(=O)NC(=O)c1ccc(C(=O)O)cc1)c1ccc(Cl)cc1N1CCCCC1
InChIInChI=1S/C22H23ClN2O4/c1-14(18-10-9-17(23)13-19(18)25-11-3-2-4-12-25)20(26)24-21(27)15-5-7-16(8-6-15)22(28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyNVPWYEJBPXQBMP-UHFFFAOYSA-N
XLogP4.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid?
The IUPAC name of 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid (CID 10669513) is 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid is CC(C(=O)NC(=O)c1ccc(C(=O)O)cc1)c1ccc(Cl)cc1N1CCCCC1.
What is the InChIKey of 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid?
The InChIKey is NVPWYEJBPXQBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-14(18-10-9-17(23)13-19(18)25-11-3-2-4-12-25)20(26)24-21(27)15-5-7-16(8-6-15)22(28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,28,29)(H,24,26,27).
What are the key properties of 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid?
4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid has a molecular weight of 414.89 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-piperidin-1-ylphenyl)propanoylcarbamoyl]benzoic acid is sourced from PubChem (CID 10669513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).