propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

C25H30N2O3 — CID 147529275

About propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (PubChem CID 147529275) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
• PubChem CID: 147529275
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
• SMILES: C=NCc1cccc(-c2ccc3c(c2)CC(C2CCN(C(=O)OC(C)C)CC2)O3)c1
• InChI: InChI=1S/C25H30N2O3/c1-17(2)29-25(28)27-11-9-19(10-12-27)24-15-22-14-21(7-8-23(22)30-24)20-6-4-5-18(13-20)16-26-3/h4-8,13-14,17,19,24H,3,9-12,15-16H2,1-2H3
• InChIKey: FMRYZKAXLBZITE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
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 propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate (CID 147529275) is propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is C=NCc1cccc(-c2ccc3c(c2)CC(C2CCN(C(=O)OC(C)C)CC2)O3)c1.

What is the InChIKey of propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?

The InChIKey is FMRYZKAXLBZITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17(2)29-25(28)27-11-9-19(10-12-27)24-15-22-14-21(7-8-23(22)30-24)20-6-4-5-18(13-20)16-26-3/h4-8,13-14,17,19,24H,3,9-12,15-16H2,1-2H3.

What are the key properties of propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate?

propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-[3-[(methylideneamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 147529275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).