3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine

C24H22N4O2 — CID 52942492

IUPAC3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine
SMILESCOc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1OC
InChIInChI=1S/C24H22N4O2/c1-29-22-13-12-18(15-23(22)30-2)16-25-28-24-21(14-17-8-4-3-5-9-17)26-19-10-6-7-11-20(19)27-24/h3-13,15-16H,14H2,1-2H3,(H,27,28)/b25-16+
InChIKeyWDYKILFDWIDWQM-PCLIKHOPSA-N
MW398.47 g/mol
LogP4.68
Rot. Bonds7

About 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine

3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine (PubChem CID 52942492) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine
PubChem CID52942492
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine
SMILESCOc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1OC
InChIInChI=1S/C24H22N4O2/c1-29-22-13-12-18(15-23(22)30-2)16-25-28-24-21(14-17-8-4-3-5-9-17)26-19-10-6-7-11-20(19)27-24/h3-13,15-16H,14H2,1-2H3,(H,27,28)/b25-16+
InChIKeyWDYKILFDWIDWQM-PCLIKHOPSA-N
XLogP4.68
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine 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 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine (CID 52942492) is 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine is COc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine?
The InChIKey is WDYKILFDWIDWQM-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-29-22-13-12-18(15-23(22)30-2)16-25-28-24-21(14-17-8-4-3-5-9-17)26-19-10-6-7-11-20(19)27-24/h3-13,15-16H,14H2,1-2H3,(H,27,28)/b25-16+.
What are the key properties of 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine?
3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine has a molecular weight of 398.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 52942492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).