4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid

C24H29ClN2O3 — CID 10788686

IUPAC4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C24H29ClN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-16-19(25)11-12-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyTVSZIMCWXIAULW-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.23
Rot. Bonds8

About 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid

4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid (PubChem CID 10788686) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
PubChem CID10788686
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C24H29ClN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-16-19(25)11-12-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyTVSZIMCWXIAULW-UHFFFAOYSA-N
XLogP5.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid (CID 10788686) is 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid is CCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The InChIKey is TVSZIMCWXIAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-16-19(25)11-12-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid has a molecular weight of 428.96 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10788686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).