N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C₂₀H₂₁N₅O — CID 155549418

About N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 155549418) has the molecular formula C₂₀H₂₁N₅O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 155549418
• Molecular Formula: C₂₀H₂₁N₅O
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.17
• IUPAC Name: N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: CN(C)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1
• InChI: InChI=1S/C20H21N5O/c1-25(2)13-7-12-21-19-18(22-14-8-3-4-9-15(14)23-19)20-24-16-10-5-6-11-17(16)26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,23)
• InChIKey: WULICCOJGPWQTR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 67.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 155549418) is N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc2ccccc2nc1-c1nc2ccccc2o1.

What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is WULICCOJGPWQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-25(2)13-7-12-21-19-18(22-14-8-3-4-9-15(14)23-19)20-24-16-10-5-6-11-17(16)26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,23).

What are the key properties of N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 347.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzoxazol-2-yl)quinoxalin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 155549418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155549418 — identifiers, structure, computed properties (public domain)

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