3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine

C21H18N6O — CID 155554643

IUPAC3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine
SMILESc1ccc2nc(-c3nc4ccccc4o3)c(NCCCn3ccnc3)nc2c1
InChIInChI=1S/C21H18N6O/c1-2-7-16-15(6-1)24-19(21-26-17-8-3-4-9-18(17)28-21)20(25-16)23-10-5-12-27-13-11-22-14-27/h1-4,6-9,11,13-14H,5,10,12H2,(H,23,25)
InChIKeyQPJGMCCWIYNUER-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.14
Rot. Bonds6

About 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine

3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine (PubChem CID 155554643) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine
PubChem CID155554643
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine
SMILESc1ccc2nc(-c3nc4ccccc4o3)c(NCCCn3ccnc3)nc2c1
InChIInChI=1S/C21H18N6O/c1-2-7-16-15(6-1)24-19(21-26-17-8-3-4-9-18(17)28-21)20(25-16)23-10-5-12-27-13-11-22-14-27/h1-4,6-9,11,13-14H,5,10,12H2,(H,23,25)
InChIKeyQPJGMCCWIYNUER-UHFFFAOYSA-N
XLogP4.14
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine (CID 155554643) is 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine is c1ccc2nc(-c3nc4ccccc4o3)c(NCCCn3ccnc3)nc2c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine?
The InChIKey is QPJGMCCWIYNUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-2-7-16-15(6-1)24-19(21-26-17-8-3-4-9-18(17)28-21)20(25-16)23-10-5-12-27-13-11-22-14-27/h1-4,6-9,11,13-14H,5,10,12H2,(H,23,25).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine?
3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine has a molecular weight of 370.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-(3-imidazol-1-ylpropyl)quinoxalin-2-amine is sourced from PubChem (CID 155554643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).