tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate

C31H47FN2O6 — CID 155680643

About tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 155680643) has the molecular formula C31H47FN2O6 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 155680643
• Molecular Formula: C31H47FN2O6
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.34
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H47FN2O6/c1-30(2,3)40-29(35)33-16-17-36-18-19-37-20-21-38-22-23-39-31(4,5)27(32)24-34-28(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,27-28,34H,16-24H2,1-5H3,(H,33,35)
• InChIKey: HDLQIGLRQRPJMX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 155680643) is tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCOC(C)(C)C(F)CNC(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is HDLQIGLRQRPJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FN2O6/c1-30(2,3)40-29(35)33-16-17-36-18-19-37-20-21-38-22-23-39-31(4,5)27(32)24-34-28(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,27-28,34H,16-24H2,1-5H3,(H,33,35).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 562.72 g/mol, XLogP of 5.07, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155680643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).