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

C22H17ClN4 — CID 52948718

IUPAC3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine
SMILESClc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4/c23-18-12-10-17(11-13-18)15-24-27-22-21(14-16-6-2-1-3-7-16)25-19-8-4-5-9-20(19)26-22/h1-13,15H,14H2,(H,26,27)/b24-15+
InChIKeyBODDPAWENHOWEP-BUVRLJJBSA-N
MW372.86 g/mol
LogP5.32
Rot. Bonds5

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

3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine (PubChem CID 52948718) has the molecular formula C22H17ClN4 and a molecular weight of 372.86 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine
PubChem CID52948718
Molecular FormulaC22H17ClN4
Molecular Weight372.86 g/mol
Exact Mass372.11
IUPAC Name3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine
SMILESClc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4/c23-18-12-10-17(11-13-18)15-24-27-22-21(14-16-6-2-1-3-7-16)25-19-8-4-5-9-20(19)26-22/h1-13,15H,14H2,(H,26,27)/b24-15+
InChIKeyBODDPAWENHOWEP-BUVRLJJBSA-N
XLogP5.32
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.32
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)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine (CID 52948718) is 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine is Clc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine?
The InChIKey is BODDPAWENHOWEP-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H17ClN4/c23-18-12-10-17(11-13-18)15-24-27-22-21(14-16-6-2-1-3-7-16)25-19-8-4-5-9-20(19)26-22/h1-13,15H,14H2,(H,26,27)/b24-15+.
What are the key properties of 3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine?
3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine has a molecular weight of 372.86 g/mol, XLogP of 5.32, 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)-(4-chlorophenyl)methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 52948718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).