2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate

C28H33N3O4 — CID 142029374

About 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate

2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate (PubChem CID 142029374) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate.

Molecular Properties

• Compound Name: 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate
• PubChem CID: 142029374
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])C(C)C)c1cc2c(OCCCN3CCC4(CC3)OCc3ccccc34)cccc2o1
• InChI: InChI=1S/C28H33N3O4/c1-19(2)26(29)35-27(30)25-17-21-23(9-5-10-24(21)34-25)32-16-6-13-31-14-11-28(12-15-31)22-8-4-3-7-20(22)18-33-28/h3-5,7-10,17,19,29-30H,6,11-16,18H2,1-2H3/b29-26+,30-27-
• InChIKey: XRYAHSIXOPRNBI-VIULMGQOSA-N
• XLogP: 5.70
• TPSA: 91.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?

The IUPAC name of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate (CID 142029374) is 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate.

What is the SMILES notation for 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?

The canonical SMILES for 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate is [H]/N=C(\O/C(=N/[H])C(C)C)c1cc2c(OCCCN3CCC4(CC3)OCc3ccccc34)cccc2o1.

What is the InChIKey of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?

The InChIKey is XRYAHSIXOPRNBI-VIULMGQOSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19(2)26(29)35-27(30)25-17-21-23(9-5-10-24(21)34-25)32-16-6-13-31-14-11-28(12-15-31)22-8-4-3-7-20(22)18-33-28/h3-5,7-10,17,19,29-30H,6,11-16,18H2,1-2H3/b29-26+,30-27-.

What are the key properties of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?

2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate has a molecular weight of 475.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate is sourced from PubChem (CID 142029374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).