2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide

C31H30N6O2 — CID 3825075

About 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide

2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide (PubChem CID 3825075) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
• PubChem CID: 3825075
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
• SMILES: COc1ccccc1CNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C=Cc2ccccc2)CC1
• InChI: InChI=1S/C31H30N6O2/c1-39-28-14-8-5-11-24(28)22-33-31(38)25(21-32)29-30(35-27-13-7-6-12-26(27)34-29)37-19-17-36(18-20-37)16-15-23-9-3-2-4-10-23/h2-16,25H,17-20,22H2,1H3,(H,33,38)
• InChIKey: XPHXSJCFRGTXSQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide?

The IUPAC name of 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide (CID 3825075) is 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide.

What is the SMILES notation for 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide?

The canonical SMILES for 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide is COc1ccccc1CNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C=Cc2ccccc2)CC1.

What is the InChIKey of 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide?

The InChIKey is XPHXSJCFRGTXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-39-28-14-8-5-11-24(28)22-33-31(38)25(21-32)29-30(35-27-13-7-6-12-26(27)34-29)37-19-17-36(18-20-37)16-15-23-9-3-2-4-10-23/h2-16,25H,17-20,22H2,1H3,(H,33,38).

What are the key properties of 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide?

2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide has a molecular weight of 518.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(2-methoxyphenyl)methyl]-2-[3-[4-(2-phenylethenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 3825075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).