2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione

C25H20N4O2 — CID 139959069

IUPAC2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CNCc1ccccc1
InChIInChI=1S/C25H20N4O2/c30-24-18-10-4-5-11-19(18)25(31)29(24)16-23-22(15-26-14-17-8-2-1-3-9-17)27-20-12-6-7-13-21(20)28-23/h1-13,26H,14-16H2
InChIKeyALFNPXLSADGZCL-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.72
Rot. Bonds6

About 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione

2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 139959069) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
PubChem CID139959069
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CNCc1ccccc1
InChIInChI=1S/C25H20N4O2/c30-24-18-10-4-5-11-19(18)25(31)29(24)16-23-22(15-26-14-17-8-2-1-3-9-17)27-20-12-6-7-13-21(20)28-23/h1-13,26H,14-16H2
InChIKeyALFNPXLSADGZCL-UHFFFAOYSA-N
XLogP3.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione (CID 139959069) is 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CNCc1ccccc1.
What is the InChIKey of 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is ALFNPXLSADGZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c30-24-18-10-4-5-11-19(18)25(31)29(24)16-23-22(15-26-14-17-8-2-1-3-9-17)27-20-12-6-7-13-21(20)28-23/h1-13,26H,14-16H2.
What are the key properties of 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 408.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(benzylamino)methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).