4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile

C26H22Cl2N6 — CID 90039926

IUPAC4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C26H22Cl2N6/c27-20-7-10-22(28)19(15-20)17-33-11-13-34(14-12-33)26-25(30-21-8-5-18(16-29)6-9-21)31-23-3-1-2-4-24(23)32-26/h1-10,15H,11-14,17H2,(H,30,31)
InChIKeyCIEDROOIOWMRDC-UHFFFAOYSA-N
MW489.41 g/mol
LogP5.87
Rot. Bonds5

About 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile

4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile (PubChem CID 90039926) has the molecular formula C26H22Cl2N6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile
PubChem CID90039926
Molecular FormulaC26H22Cl2N6
Molecular Weight489.41 g/mol
Exact Mass488.13
IUPAC Name4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C26H22Cl2N6/c27-20-7-10-22(28)19(15-20)17-33-11-13-34(14-12-33)26-25(30-21-8-5-18(16-29)6-9-21)31-23-3-1-2-4-24(23)32-26/h1-10,15H,11-14,17H2,(H,30,31)
InChIKeyCIEDROOIOWMRDC-UHFFFAOYSA-N
XLogP5.87
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile (CID 90039926) is 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile?
The InChIKey is CIEDROOIOWMRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6/c27-20-7-10-22(28)19(15-20)17-33-11-13-34(14-12-33)26-25(30-21-8-5-18(16-29)6-9-21)31-23-3-1-2-4-24(23)32-26/h1-10,15H,11-14,17H2,(H,30,31).
What are the key properties of 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile?
4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile has a molecular weight of 489.41 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90039926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).