1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C20H29N3O — CID 109396534

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109396534) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
• PubChem CID: 109396534
• Molecular Formula: C20H29N3O
• Molecular Weight: 327.47 g/mol
• Exact Mass: 327.23
• IUPAC Name: 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
• SMILES: CCN/C(=N\Cc1cccc(C)c1)NC1C2CCOC2C12CCC2
• InChI: InChI=1S/C20H29N3O/c1-3-21-19(22-13-15-7-4-6-14(2)12-15)23-17-16-8-11-24-18(16)20(17)9-5-10-20/h4,6-7,12,16-18H,3,5,8-11,13H2,1-2H3,(H2,21,22,23)
• InChIKey: IIURXYPEWPXNOQ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.47
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?

The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109396534) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?

The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCN/C(=N\Cc1cccc(C)c1)NC1C2CCOC2C12CCC2.

What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?

The InChIKey is IIURXYPEWPXNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-3-21-19(22-13-15-7-4-6-14(2)12-15)23-17-16-8-11-24-18(16)20(17)9-5-10-20/h4,6-7,12,16-18H,3,5,8-11,13H2,1-2H3,(H2,21,22,23).

What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?

1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 327.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109396534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).