[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone

C₂₆H₂₇N₃O₄ — CID 154437051

About [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone

[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone (PubChem CID 154437051) has the molecular formula C₂₆H₂₇N₃O₄ and a molecular weight of 445.52 g/mol. Its IUPAC name is [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone
• PubChem CID: 154437051
• Molecular Formula: C₂₆H₂₇N₃O₄
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone
• SMILES: CCOc1cccc2cc(C(=O)N3CCC4(CC3)Oc3ccccc3/C(=N\C)C4=CN)oc12
• InChI: InChI=1S/C26H27N3O4/c1-3-31-21-10-6-7-17-15-22(32-24(17)21)25(30)29-13-11-26(12-14-29)19(16-27)23(28-2)18-8-4-5-9-20(18)33-26/h4-10,15-16H,3,11-14,27H2,1-2H3/b19-16?,28-23+
• InChIKey: SAXCWESZQQDIAL-KAPLVYJKSA-N
• XLogP: 4.16
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?

The IUPAC name of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone (CID 154437051) is [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone.

What is the SMILES notation for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?

The canonical SMILES for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone is CCOc1cccc2cc(C(=O)N3CCC4(CC3)Oc3ccccc3/C(=N\C)C4=CN)oc12.

What is the InChIKey of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?

The InChIKey is SAXCWESZQQDIAL-KAPLVYJKSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-31-21-10-6-7-17-15-22(32-24(17)21)25(30)29-13-11-26(12-14-29)19(16-27)23(28-2)18-8-4-5-9-20(18)33-26/h4-10,15-16H,3,11-14,27H2,1-2H3/b19-16?,28-23+.

What are the key properties of [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone?

[3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone has a molecular weight of 445.52 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethylidene)-4-methyliminospiro[chromene-2,4'-piperidine]-1'-yl]-(7-ethoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 154437051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154437051 — identifiers, structure, computed properties (public domain)

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