[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate

C23H25NO4 — CID 4802913

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H25NO4/c1-16-9-8-10-17(2)24(16)21(25)15-28-23(27)20-14-7-6-13-19(20)22(26)18-11-4-3-5-12-18/h3-7,11-14,16-17H,8-10,15H2,1-2H3
InChIKeyTXFRKUKYKDTADV-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.86
Rot. Bonds5

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 4802913) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID4802913
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H25NO4/c1-16-9-8-10-17(2)24(16)21(25)15-28-23(27)20-14-7-6-13-19(20)22(26)18-11-4-3-5-12-18/h3-7,11-14,16-17H,8-10,15H2,1-2H3
InChIKeyTXFRKUKYKDTADV-UHFFFAOYSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate (CID 4802913) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate is CC1CCCC(C)N1C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is TXFRKUKYKDTADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-9-8-10-17(2)24(16)21(25)15-28-23(27)20-14-7-6-13-19(20)22(26)18-11-4-3-5-12-18/h3-7,11-14,16-17H,8-10,15H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 379.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 4802913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).