[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate

C23H27NO3 — CID 2338180

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H27NO3/c1-17-12-18(2)14-21(13-17)23(26)27-16-22(25)24-10-8-20(9-11-24)15-19-6-4-3-5-7-19/h3-7,12-14,20H,8-11,15-16H2,1-2H3
InChIKeyULKZYENHRFJYHH-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.94
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 2338180) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID2338180
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H27NO3/c1-17-12-18(2)14-21(13-17)23(26)27-16-22(25)24-10-8-20(9-11-24)15-19-6-4-3-5-7-19/h3-7,12-14,20H,8-11,15-16H2,1-2H3
InChIKeyULKZYENHRFJYHH-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2340416
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 5214923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623874

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate (CID 2338180) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is ULKZYENHRFJYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-17-12-18(2)14-21(13-17)23(26)27-16-22(25)24-10-8-20(9-11-24)15-19-6-4-3-5-7-19/h3-7,12-14,20H,8-11,15-16H2,1-2H3.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 365.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 2338180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).