3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine

C22H17BrN4 — CID 52949898

IUPAC3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine
SMILESBrc1cccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)c1
InChIInChI=1S/C22H17BrN4/c23-18-10-6-9-17(13-18)15-24-27-22-21(14-16-7-2-1-3-8-16)25-19-11-4-5-12-20(19)26-22/h1-13,15H,14H2,(H,26,27)/b24-15+
InChIKeyKRMVAPKXVHRTDL-BUVRLJJBSA-N
MW417.31 g/mol
LogP5.43
Rot. Bonds5

About 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine

3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine (PubChem CID 52949898) has the molecular formula C22H17BrN4 and a molecular weight of 417.31 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine
PubChem CID52949898
Molecular FormulaC22H17BrN4
Molecular Weight417.31 g/mol
Exact Mass416.06
IUPAC Name3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine
SMILESBrc1cccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)c1
InChIInChI=1S/C22H17BrN4/c23-18-10-6-9-17(13-18)15-24-27-22-21(14-16-7-2-1-3-8-16)25-19-11-4-5-12-20(19)26-22/h1-13,15H,14H2,(H,26,27)/b24-15+
InChIKeyKRMVAPKXVHRTDL-BUVRLJJBSA-N
XLogP5.43
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine (CID 52949898) is 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine is Brc1cccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine?
The InChIKey is KRMVAPKXVHRTDL-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H17BrN4/c23-18-10-6-9-17(13-18)15-24-27-22-21(14-16-7-2-1-3-8-16)25-19-11-4-5-12-20(19)26-22/h1-13,15H,14H2,(H,26,27)/b24-15+.
What are the key properties of 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine?
3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine has a molecular weight of 417.31 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 52949898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).