2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide

C25H26N6O — CID 659806

IUPAC2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N6O/c1-2-12-27-25(32)20(17-26)23-24(29-22-11-7-6-10-21(22)28-23)31-15-13-30(14-16-31)18-19-8-4-3-5-9-19/h2-11,20H,1,12-16,18H2,(H,27,32)
InChIKeySPYJSSLHOSNPTJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.86
Rot. Bonds7

About 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide

2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide (PubChem CID 659806) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide
PubChem CID659806
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N6O/c1-2-12-27-25(32)20(17-26)23-24(29-22-11-7-6-10-21(22)28-23)31-15-13-30(14-16-31)18-19-8-4-3-5-9-19/h2-11,20H,1,12-16,18H2,(H,27,32)
InChIKeySPYJSSLHOSNPTJ-UHFFFAOYSA-N
XLogP2.86
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide (CID 659806) is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide is C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide?
The InChIKey is SPYJSSLHOSNPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-2-12-27-25(32)20(17-26)23-24(29-22-11-7-6-10-21(22)28-23)31-15-13-30(14-16-31)18-19-8-4-3-5-9-19/h2-11,20H,1,12-16,18H2,(H,27,32).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide?
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide has a molecular weight of 426.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide is sourced from PubChem (CID 659806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).