1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C20H30N4O2 — CID 111563130

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111563130) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
• PubChem CID: 111563130
• Molecular Formula: C20H30N4O2
• Molecular Weight: 358.49 g/mol
• Exact Mass: 358.24
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
• SMILES: CCN/C(=N\CCC(=O)N1CCCC1)NCCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H30N4O2/c1-2-21-20(23-11-8-19(25)24-12-3-4-13-24)22-10-7-16-5-6-18-17(15-16)9-14-26-18/h5-6,15H,2-4,7-14H2,1H3,(H2,21,22,23)
• InChIKey: AWMFOIBRGKVJHR-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.49
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
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 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111563130) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CCC(=O)N1CCCC1)NCCc1ccc2c(c1)CCO2.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The InChIKey is AWMFOIBRGKVJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-2-21-20(23-11-8-19(25)24-12-3-4-13-24)22-10-7-16-5-6-18-17(15-16)9-14-26-18/h5-6,15H,2-4,7-14H2,1H3,(H2,21,22,23).

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 358.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111563130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).