[4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate

C25H26N2O3 — CID 166429596

IUPAC[4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2cnccc2C2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N2O3/c1-2-29-22-10-8-20(9-11-22)25(28)30-24-18-26-15-12-23(24)19-13-16-27(17-14-19)21-6-4-3-5-7-21/h3-12,15,18-19H,2,13-14,16-17H2,1H3
InChIKeyIEQCYOUCXRWLJI-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.08
Rot. Bonds6

About [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate

[4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate (PubChem CID 166429596) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate
PubChem CID166429596
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name[4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2cnccc2C2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H26N2O3/c1-2-29-22-10-8-20(9-11-22)25(28)30-24-18-26-15-12-23(24)19-13-16-27(17-14-19)21-6-4-3-5-7-21/h3-12,15,18-19H,2,13-14,16-17H2,1H3
InChIKeyIEQCYOUCXRWLJI-UHFFFAOYSA-N
XLogP5.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate 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 [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
The IUPAC name of [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate (CID 166429596) is [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
The canonical SMILES for [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2cnccc2C2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
The InChIKey is IEQCYOUCXRWLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-29-22-10-8-20(9-11-22)25(28)30-24-18-26-15-12-23(24)19-13-16-27(17-14-19)21-6-4-3-5-7-21/h3-12,15,18-19H,2,13-14,16-17H2,1H3.
What are the key properties of [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
[4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate has a molecular weight of 402.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-phenylpiperidin-4-yl)-3-pyridinyl] 4-ethoxybenzoate is sourced from PubChem (CID 166429596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).