2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

C36H45Cl2FN4O2 — CID 174208332

About 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 174208332) has the molecular formula C36H45Cl2FN4O2 and a molecular weight of 655.69 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 174208332
• Molecular Formula: C36H45Cl2FN4O2
• Molecular Weight: 655.69 g/mol
• Exact Mass: 654.29
• IUPAC Name: 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)C(NCCc2ccccc2Cl)C2CCN(CCc3ccccc3Cl)CC2)CC1
• InChI: InChI=1S/C36H45Cl2FN4O2/c1-2-45-34-13-7-12-33(39)30(34)26-42-22-24-43(25-23-42)36(44)35(40-18-14-27-8-3-5-10-31(27)37)29-16-20-41(21-17-29)19-15-28-9-4-6-11-32(28)38/h3-13,29,35,40H,2,14-26H2,1H3
• InChIKey: GVUHHRQUFPRAGL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 174208332) is 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)C(NCCc2ccccc2Cl)C2CCN(CCc3ccccc3Cl)CC2)CC1.

What is the InChIKey of 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is GVUHHRQUFPRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45Cl2FN4O2/c1-2-45-34-13-7-12-33(39)30(34)26-42-22-24-43(25-23-42)36(44)35(40-18-14-27-8-3-5-10-31(27)37)29-16-20-41(21-17-29)19-15-28-9-4-6-11-32(28)38/h3-13,29,35,40H,2,14-26H2,1H3.

What are the key properties of 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 655.69 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)ethylamino]-2-[1-[2-(2-chlorophenyl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 174208332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).