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

C27H27NO3 — CID 23827029

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27NO3/c29-26(28-17-15-22(16-18-28)19-21-7-3-1-4-8-21)20-31-27(30)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-14,22H,15-20H2
InChIKeyOTHYAGRVAAHRRS-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.99
Rot. Bonds6

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

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate (PubChem CID 23827029) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
PubChem CID23827029
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27NO3/c29-26(28-17-15-22(16-18-28)19-21-7-3-1-4-8-21)20-31-27(30)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-14,22H,15-20H2
InChIKeyOTHYAGRVAAHRRS-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 5214923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[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] 3-phenoxybenzoate
CID 23909728
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate (CID 23827029) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is OTHYAGRVAAHRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c29-26(28-17-15-22(16-18-28)19-21-7-3-1-4-8-21)20-31-27(30)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-14,22H,15-20H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 413.52 g/mol, XLogP of 4.99, 6 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] 4-phenylbenzoate is sourced from PubChem (CID 23827029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).