tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C24H38FN3O4 — CID 11144852

About tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 11144852) has the molecular formula C24H38FN3O4 and a molecular weight of 451.58 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 11144852
• Molecular Formula: C24H38FN3O4
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.28
• IUPAC Name: tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCN(CCC/N=C/c1ccc(F)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H38FN3O4/c1-23(2,3)31-21(29)27-15-7-8-16-28(22(30)32-24(4,5)6)17-9-14-26-18-19-10-12-20(25)13-11-19/h10-13,18H,7-9,14-17H2,1-6H3,(H,27,29)/b26-18+
• InChIKey: SFIBACHDPROYKQ-NLRVBDNBSA-N
• XLogP: 5.18
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 11144852) is tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN(CCC/N=C/c1ccc(F)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is SFIBACHDPROYKQ-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H38FN3O4/c1-23(2,3)31-21(29)27-15-7-8-16-28(22(30)32-24(4,5)6)17-9-14-26-18-19-10-12-20(25)13-11-19/h10-13,18H,7-9,14-17H2,1-6H3,(H,27,29)/b26-18+.

What are the key properties of tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 451.58 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 11144852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).