2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide

C28H33N5O5 — CID 68887157

About 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide

2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide (PubChem CID 68887157) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide
• PubChem CID: 68887157
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide
• SMILES: CC(=O)c1ccc(OCC(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)cc1
• InChI: InChI=1S/C28H33N5O5/c1-20(34)22-4-7-24(8-5-22)38-19-28(36)30-23-6-9-27(25(18-23)26-10-11-29-31(26)3)37-17-16-32-12-14-33(15-13-32)21(2)35/h4-11,18H,12-17,19H2,1-3H3,(H,30,36)
• InChIKey: WHCQQTCTLZXLGS-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide?

The IUPAC name of 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide (CID 68887157) is 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide.

What is the SMILES notation for 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide?

The canonical SMILES for 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide is CC(=O)c1ccc(OCC(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)cc1.

What is the InChIKey of 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide?

The InChIKey is WHCQQTCTLZXLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-20(34)22-4-7-24(8-5-22)38-19-28(36)30-23-6-9-27(25(18-23)26-10-11-29-31(26)3)37-17-16-32-12-14-33(15-13-32)21(2)35/h4-11,18H,12-17,19H2,1-3H3,(H,30,36).

What are the key properties of 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide?

2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide has a molecular weight of 519.60 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenoxy)-N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 68887157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).