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

C21H23ClN2O3 — CID 10786420

IUPAC4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NCc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN2O3/c22-18-8-9-19(24-10-2-1-3-11-24)17(13-18)14-23-20(25)12-15-4-6-16(7-5-15)21(26)27/h4-9,13H,1-3,10-12,14H2,(H,23,25)(H,26,27)
InChIKeyWJUVDJPEDZHNSL-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.89
Rot. Bonds6

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

4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid (PubChem CID 10786420) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid
PubChem CID10786420
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NCc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN2O3/c22-18-8-9-19(24-10-2-1-3-11-24)17(13-18)14-23-20(25)12-15-4-6-16(7-5-15)21(26)27/h4-9,13H,1-3,10-12,14H2,(H,23,25)(H,26,27)
InChIKeyWJUVDJPEDZHNSL-UHFFFAOYSA-N
XLogP3.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid (CID 10786420) is 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)NCc1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is WJUVDJPEDZHNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-8-9-19(24-10-2-1-3-11-24)17(13-18)14-23-20(25)12-15-4-6-16(7-5-15)21(26)27/h4-9,13H,1-3,10-12,14H2,(H,23,25)(H,26,27).
What are the key properties of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 386.88 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).