ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate

C21H25NO3 — CID 139893198

IUPACethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate
SMILESCCOC(=O)c1ccc(N2CCCCC2)cc1-c1ccc(OC)cc1
InChIInChI=1S/C21H25NO3/c1-3-25-21(23)19-12-9-17(22-13-5-4-6-14-22)15-20(19)16-7-10-18(24-2)11-8-16/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyTUIVTSYQGBAPET-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.53
Rot. Bonds5

About ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate

ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate (PubChem CID 139893198) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate
PubChem CID139893198
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate
SMILESCCOC(=O)c1ccc(N2CCCCC2)cc1-c1ccc(OC)cc1
InChIInChI=1S/C21H25NO3/c1-3-25-21(23)19-12-9-17(22-13-5-4-6-14-22)15-20(19)16-7-10-18(24-2)11-8-16/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyTUIVTSYQGBAPET-UHFFFAOYSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate 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 ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate (CID 139893198) is ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate is CCOC(=O)c1ccc(N2CCCCC2)cc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate?
The InChIKey is TUIVTSYQGBAPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-25-21(23)19-12-9-17(22-13-5-4-6-14-22)15-20(19)16-7-10-18(24-2)11-8-16/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate?
ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 139893198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).