(1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate

C21H25NO2 — CID 511503

IUPAC(1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate
SMILESCC1CC(OC(=O)c2ccccc2)(c2ccccc2)C(C)CN1C
InChIInChI=1S/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3
InChIKeyADUJECNUNSENPU-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.10
Rot. Bonds3

About (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate

(1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate (PubChem CID 511503) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate.

Molecular Properties

Compound Name(1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate
PubChem CID511503
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate
SMILESCC1CC(OC(=O)c2ccccc2)(c2ccccc2)C(C)CN1C
InChIInChI=1S/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3
InChIKeyADUJECNUNSENPU-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate?
The IUPAC name of (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate (CID 511503) is (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate.
What is the SMILES notation for (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate?
The canonical SMILES for (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate is CC1CC(OC(=O)c2ccccc2)(c2ccccc2)C(C)CN1C.
What is the InChIKey of (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate?
The InChIKey is ADUJECNUNSENPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3.
What are the key properties of (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate?
(1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate has a molecular weight of 323.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,5-trimethyl-4-phenylpiperidin-4-yl) benzoate is sourced from PubChem (CID 511503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).