tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate

C29H51N3O4Si — CID 168819617

About tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate (PubChem CID 168819617) has the molecular formula C29H51N3O4Si and a molecular weight of 533.83 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 168819617
• Molecular Formula: C29H51N3O4Si
• Molecular Weight: 533.83 g/mol
• Exact Mass: 533.36
• IUPAC Name: tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(CCC(CCCO[Si](C)(C)C(C)(C)C)O/N=C/c2ccccc2)CC1
• InChI: InChI=1S/C29H51N3O4Si/c1-28(2,3)35-27(33)32-19-13-18-31(21-22-32)20-17-26(36-30-24-25-14-10-9-11-15-25)16-12-23-34-37(7,8)29(4,5)6/h9-11,14-15,24,26H,12-13,16-23H2,1-8H3/b30-24+
• InChIKey: XHZBTEQEUJLZPY-BGABXYSRSA-N
• XLogP: 6.54
• TPSA: 63.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.83
LogP ≤ 5	6.54
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate (CID 168819617) is tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCC(CCCO[Si](C)(C)C(C)(C)C)O/N=C/c2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate?

The InChIKey is XHZBTEQEUJLZPY-BGABXYSRSA-N. The full InChI is InChI=1S/C29H51N3O4Si/c1-28(2,3)35-27(33)32-19-13-18-31(21-22-32)20-17-26(36-30-24-25-14-10-9-11-15-25)16-12-23-34-37(7,8)29(4,5)6/h9-11,14-15,24,26H,12-13,16-23H2,1-8H3/b30-24+.

What are the key properties of tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 533.83 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(E)-benzylideneamino]oxy-6-[tert-butyl(dimethyl)silyl]oxyhexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168819617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).