2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C32H34N6O3 — CID 4145652

About 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4145652) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• PubChem CID: 4145652
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1OC
• InChI: InChI=1S/C32H34N6O3/c1-40-28-13-12-23(20-29(28)41-2)14-15-34-32(39)25(21-33)30-31(36-27-11-7-6-10-26(27)35-30)38-18-16-37(17-19-38)22-24-8-4-3-5-9-24/h3-13,20,25H,14-19,22H2,1-2H3,(H,34,39)
• InChIKey: NRAYUJAPMKPBOW-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4145652) is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1OC.

What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The InChIKey is NRAYUJAPMKPBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-40-28-13-12-23(20-29(28)41-2)14-15-34-32(39)25(21-33)30-31(36-27-11-7-6-10-26(27)35-30)38-18-16-37(17-19-38)22-24-8-4-3-5-9-24/h3-13,20,25H,14-19,22H2,1-2H3,(H,34,39).

What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 550.66 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4145652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).