Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate

C₂₂H₂₆FN₃O₂ — CID 174319772

About Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate

Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate (PubChem CID 174319772) has the molecular formula C₂₂H₂₆FN₃O₂ and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate
• PubChem CID: 174319772
• Molecular Formula: C₂₂H₂₆FN₃O₂
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.20
• IUPAC Name: tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1cccc(C(=CN)/C=N/c2ccc(F)cc2)c1
• InChI: InChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)25-12-11-16-5-4-6-17(13-16)18(14-24)15-26-20-9-7-19(23)8-10-20/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,27)/b18-14?,26-15+
• InChIKey: DMDCNTKFOMLDNX-RADDMKFVSA-N
• XLogP: 4.59
• TPSA: 76.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?

The IUPAC name of Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate (CID 174319772) is tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?

The canonical SMILES for Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(C(=CN)/C=N/c2ccc(F)cc2)c1.

What is the InChIKey of Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?

The InChIKey is DMDCNTKFOMLDNX-RADDMKFVSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)25-12-11-16-5-4-6-17(13-16)18(14-24)15-26-20-9-7-19(23)8-10-20/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,27)/b18-14?,26-15+.

What are the key properties of Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?

Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 174319772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174319772 — identifiers, structure, computed properties (public domain)

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