3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide

C21H38N4O — CID 109406238

About 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide

3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide (PubChem CID 109406238) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
• PubChem CID: 109406238
• Molecular Formula: C21H38N4O
• Molecular Weight: 362.56 g/mol
• Exact Mass: 362.30
• IUPAC Name: 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
• SMILES: CCN(CC)CC1CCN(/C(=N\C)NC2C3CCOC3C23CCCC3)C1
• InChI: InChI=1S/C21H38N4O/c1-4-24(5-2)14-16-8-12-25(15-16)20(22-3)23-18-17-9-13-26-19(17)21(18)10-6-7-11-21/h16-19H,4-15H2,1-3H3,(H,22,23)
• InChIKey: QOFWXGNMILVKKA-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?

The IUPAC name of 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide (CID 109406238) is 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide.

What is the SMILES notation for 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?

The canonical SMILES for 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide is CCN(CC)CC1CCN(/C(=N\C)NC2C3CCOC3C23CCCC3)C1.

What is the InChIKey of 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?

The InChIKey is QOFWXGNMILVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O/c1-4-24(5-2)14-16-8-12-25(15-16)20(22-3)23-18-17-9-13-26-19(17)21(18)10-6-7-11-21/h16-19H,4-15H2,1-3H3,(H,22,23).

What are the key properties of 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?

3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide has a molecular weight of 362.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 109406238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).