[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C26H27Cl2N3O3 — CID 11237358

About [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 11237358) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 11237358
• Molecular Formula: C26H27Cl2N3O3
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.14
• IUPAC Name: [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H27Cl2N3O3/c1-33-24-8-6-20(16-25(24)34-15-9-19-5-7-21(27)17-23(19)28)26(32)31-13-11-30(12-14-31)18-22-4-2-3-10-29-22/h2-8,10,16-17H,9,11-15,18H2,1H3
• InChIKey: AFNPURCEUOYCIM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 11237358) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl.

What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is AFNPURCEUOYCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-33-24-8-6-20(16-25(24)34-15-9-19-5-7-21(27)17-23(19)28)26(32)31-13-11-30(12-14-31)18-22-4-2-3-10-29-22/h2-8,10,16-17H,9,11-15,18H2,1H3.

What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 500.43 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11237358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).