[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate

C23H26N2O4 — CID 7949947

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-17(26)24-21-9-7-20(8-10-21)23(28)29-16-22(27)25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,24,26)
InChIKeyOHDZJJYOBSOIPM-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.28
Rot. Bonds6

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 7949947) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID7949947
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-17(26)24-21-9-7-20(8-10-21)23(28)29-16-22(27)25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,24,26)
InChIKeyOHDZJJYOBSOIPM-UHFFFAOYSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate (CID 7949947) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is OHDZJJYOBSOIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17(26)24-21-9-7-20(8-10-21)23(28)29-16-22(27)25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,24,26).
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 394.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 7949947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).