N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine

C25H34ClN3O3Si — CID 89446985

About N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine

N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine (PubChem CID 89446985) has the molecular formula C25H34ClN3O3Si and a molecular weight of 488.10 g/mol. Its IUPAC name is N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine
• PubChem CID: 89446985
• Molecular Formula: C25H34ClN3O3Si
• Molecular Weight: 488.10 g/mol
• Exact Mass: 487.21
• IUPAC Name: N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CCCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(Cl)nc3c2)c1
• InChI: InChI=1S/C25H34ClN3O3Si/c1-25(2,3)33(6,7)32-12-8-11-29(19-13-20(30-4)16-21(14-19)31-5)18-9-10-22-23(15-18)28-24(26)17-27-22/h9-10,13-17H,8,11-12H2,1-7H3
• InChIKey: YGGKNBQPKTVJEK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 56.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.10
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine?

The IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine (CID 89446985) is N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine.

What is the SMILES notation for N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine?

The canonical SMILES for N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine is COc1cc(OC)cc(N(CCCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(Cl)nc3c2)c1.

What is the InChIKey of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine?

The InChIKey is YGGKNBQPKTVJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3Si/c1-25(2,3)33(6,7)32-12-8-11-29(19-13-20(30-4)16-21(14-19)31-5)18-9-10-22-23(15-18)28-24(26)17-27-22/h9-10,13-17H,8,11-12H2,1-7H3.

What are the key properties of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine?

N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine has a molecular weight of 488.10 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine is sourced from PubChem (CID 89446985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).