1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine

C22H33N3O3 — CID 111756292

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine (PubChem CID 111756292) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
• PubChem CID: 111756292
• Molecular Formula: C22H33N3O3
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.25
• IUPAC Name: 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
• SMILES: CCOc1cc2c(cc1CN/C(=N\C)NC1C3CCOC3C1(C)C)OC(C)C2
• InChI: InChI=1S/C22H33N3O3/c1-6-26-17-10-14-9-13(2)28-18(14)11-15(17)12-24-21(23-5)25-19-16-7-8-27-20(16)22(19,3)4/h10-11,13,16,19-20H,6-9,12H2,1-5H3,(H2,23,24,25)
• InChIKey: CKERAGDFPDXXJY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine (CID 111756292) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine.

What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine is CCOc1cc2c(cc1CN/C(=N\C)NC1C3CCOC3C1(C)C)OC(C)C2.

What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

The InChIKey is CKERAGDFPDXXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-6-26-17-10-14-9-13(2)28-18(14)11-15(17)12-24-21(23-5)25-19-16-7-8-27-20(16)22(19,3)4/h10-11,13,16,19-20H,6-9,12H2,1-5H3,(H2,23,24,25).

What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine has a molecular weight of 387.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111756292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).