1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one

C25H37NO2Si — CID 157059419

IUPAC1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one
SMILESCCC(=O)CN(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H37NO2Si/c1-6-22(27)21-26(5)19-13-14-20-28-29(25(2,3)4,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18H,6,13-14,19-21H2,1-5H3
InChIKeyXFHNWVGOSFWLQJ-UHFFFAOYSA-N
MW411.66 g/mol
LogP4.25
Rot. Bonds11

About 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one

1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one (PubChem CID 157059419) has the molecular formula C25H37NO2Si and a molecular weight of 411.66 g/mol. Its IUPAC name is 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one
PubChem CID157059419
Molecular FormulaC25H37NO2Si
Molecular Weight411.66 g/mol
Exact Mass411.26
IUPAC Name1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one
SMILESCCC(=O)CN(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H37NO2Si/c1-6-22(27)21-26(5)19-13-14-20-28-29(25(2,3)4,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18H,6,13-14,19-21H2,1-5H3
InChIKeyXFHNWVGOSFWLQJ-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one?
The IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one (CID 157059419) is 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one.
What is the SMILES notation for 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one?
The canonical SMILES for 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one is CCC(=O)CN(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one?
The InChIKey is XFHNWVGOSFWLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2Si/c1-6-22(27)21-26(5)19-13-14-20-28-29(25(2,3)4,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18H,6,13-14,19-21H2,1-5H3.
What are the key properties of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one?
1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one has a molecular weight of 411.66 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butan-2-one is sourced from PubChem (CID 157059419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).