2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide

C25H28N6O2 — CID 3274979

IUPAC2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N6O2/c1-33-16-11-27-25(32)20(17-26)23-24(29-22-10-6-5-9-21(22)28-23)31-14-12-30(13-15-31)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3,(H,27,32)
InChIKeyXKCGJGRSBDZQGS-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.32
Rot. Bonds8

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

2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide (PubChem CID 3274979) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
PubChem CID3274979
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N6O2/c1-33-16-11-27-25(32)20(17-26)23-24(29-22-10-6-5-9-21(22)28-23)31-14-12-30(13-15-31)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3,(H,27,32)
InChIKeyXKCGJGRSBDZQGS-UHFFFAOYSA-N
XLogP2.32
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide (CID 3274979) is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide is COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide?
The InChIKey is XKCGJGRSBDZQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-33-16-11-27-25(32)20(17-26)23-24(29-22-10-6-5-9-21(22)28-23)31-14-12-30(13-15-31)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3,(H,27,32).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide?
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide has a molecular weight of 444.54 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyethyl)acetamide is sourced from PubChem (CID 3274979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).