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

C27H32N6O3 — CID 4111700

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

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide (PubChem CID 4111700) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide
• PubChem CID: 4111700
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide
• SMILES: CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1
• InChI: InChI=1S/C27H32N6O3/c1-4-32-13-15-33(16-14-32)26-25(30-21-7-5-6-8-22(21)31-26)20(18-28)27(34)29-12-11-19-9-10-23(35-2)24(17-19)36-3/h5-10,17,20H,4,11-16H2,1-3H3,(H,29,34)
• InChIKey: AKYYOUDPKZNYCA-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide (CID 4111700) is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide.

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

The canonical SMILES for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide is CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1.

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

The InChIKey is AKYYOUDPKZNYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-4-32-13-15-33(16-14-32)26-25(30-21-7-5-6-8-22(21)31-26)20(18-28)27(34)29-12-11-19-9-10-23(35-2)24(17-19)36-3/h5-10,17,20H,4,11-16H2,1-3H3,(H,29,34).

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

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetamide is sourced from PubChem (CID 4111700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).