2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C₁₉H₂₈N₄O₃ — CID 111270863

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111270863) has the molecular formula C₁₉H₂₈N₄O₃ and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
• PubChem CID: 111270863
• Molecular Formula: C₁₉H₂₈N₄O₃
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.22
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
• SMILES: CCN/C(=N\CC1COc2ccccc2O1)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-2-20-19(21-10-9-18(24)23-11-5-6-12-23)22-13-15-14-25-16-7-3-4-8-17(16)26-15/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,20,21,22)
• InChIKey: WXTRADVWIUAYAK-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	1.39
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 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111270863) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CC1COc2ccccc2O1)NCCC(=O)N1CCCC1.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The InChIKey is WXTRADVWIUAYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-2-20-19(21-10-9-18(24)23-11-5-6-12-23)22-13-15-14-25-16-7-3-4-8-17(16)26-15/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H2,20,21,22).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 360.46 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111270863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111270863 — identifiers, structure, computed properties (public domain)

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