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

C23H27ClN2O3 — CID 10835628

IUPAC4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid
SMILESCC(C)(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C23H27ClN2O3/c1-23(2,25-21(27)14-16-6-8-17(9-7-16)22(28)29)19-15-18(24)10-11-20(19)26-12-4-3-5-13-26/h6-11,15H,3-5,12-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyOBJHHHOZIZBPLI-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.62
Rot. Bonds6

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

4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid (PubChem CID 10835628) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid
PubChem CID10835628
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid
SMILESCC(C)(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C23H27ClN2O3/c1-23(2,25-21(27)14-16-6-8-17(9-7-16)22(28)29)19-15-18(24)10-11-20(19)26-12-4-3-5-13-26/h6-11,15H,3-5,12-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyOBJHHHOZIZBPLI-UHFFFAOYSA-N
XLogP4.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid (CID 10835628) is 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid is CC(C)(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
The InChIKey is OBJHHHOZIZBPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-23(2,25-21(27)14-16-6-8-17(9-7-16)22(28)29)19-15-18(24)10-11-20(19)26-12-4-3-5-13-26/h6-11,15H,3-5,12-14H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid?
4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid has a molecular weight of 414.93 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(5-chloro-2-piperidin-1-ylphenyl)propan-2-ylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10835628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).