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

C22H25ClN2O3 — CID 10549025

IUPAC4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C22H25ClN2O3/c1-15(24-21(26)13-16-5-7-17(8-6-16)22(27)28)19-14-18(23)9-10-20(19)25-11-3-2-4-12-25/h5-10,14-15H,2-4,11-13H2,1H3,(H,24,26)(H,27,28)
InChIKeyOOFOACXCPZFTFT-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.45
Rot. Bonds6

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

4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 10549025) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid
PubChem CID10549025
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C22H25ClN2O3/c1-15(24-21(26)13-16-5-7-17(8-6-16)22(27)28)19-14-18(23)9-10-20(19)25-11-3-2-4-12-25/h5-10,14-15H,2-4,11-13H2,1H3,(H,24,26)(H,27,28)
InChIKeyOOFOACXCPZFTFT-UHFFFAOYSA-N
XLogP4.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.45
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)ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid (CID 10549025) is 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid is CC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is OOFOACXCPZFTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15(24-21(26)13-16-5-7-17(8-6-16)22(27)28)19-14-18(23)9-10-20(19)25-11-3-2-4-12-25/h5-10,14-15H,2-4,11-13H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid?
4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 400.91 g/mol, XLogP of 4.45, 6 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)ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10549025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).