3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine

C24H23N5 — CID 52940789

IUPAC3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine
SMILESCN(C)c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N5/c1-29(2)20-14-12-19(13-15-20)17-25-28-24-23(16-18-8-4-3-5-9-18)26-21-10-6-7-11-22(21)27-24/h3-15,17H,16H2,1-2H3,(H,27,28)/b25-17+
InChIKeyJCGMISOQLDHCLO-KOEQRZSOSA-N
MW381.48 g/mol
LogP4.73
Rot. Bonds6

About 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine

3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine (PubChem CID 52940789) has the molecular formula C24H23N5 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine
PubChem CID52940789
Molecular FormulaC24H23N5
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine
SMILESCN(C)c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N5/c1-29(2)20-14-12-19(13-15-20)17-25-28-24-23(16-18-8-4-3-5-9-18)26-21-10-6-7-11-22(21)27-24/h3-15,17H,16H2,1-2H3,(H,27,28)/b25-17+
InChIKeyJCGMISOQLDHCLO-KOEQRZSOSA-N
XLogP4.73
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine (CID 52940789) is 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine is CN(C)c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine?
The InChIKey is JCGMISOQLDHCLO-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H23N5/c1-29(2)20-14-12-19(13-15-20)17-25-28-24-23(16-18-8-4-3-5-9-18)26-21-10-6-7-11-22(21)27-24/h3-15,17H,16H2,1-2H3,(H,27,28)/b25-17+.
What are the key properties of 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine?
3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine has a molecular weight of 381.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 52940789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).