1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C22H38N4O3 — CID 111646390

About 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111646390) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
• PubChem CID: 111646390
• Molecular Formula: C22H38N4O3
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.29
• IUPAC Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CC(c1ccc(C)o1)N1CCCC1)NCCCOCC1CCOC1
• InChI: InChI=1S/C22H38N4O3/c1-3-23-22(24-10-6-13-27-16-19-9-14-28-17-19)25-15-20(26-11-4-5-12-26)21-8-7-18(2)29-21/h7-8,19-20H,3-6,9-17H2,1-2H3,(H2,23,24,25)
• InChIKey: CWVGLZOSXLRDAZ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111646390) is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(c1ccc(C)o1)N1CCCC1)NCCCOCC1CCOC1.

What is the InChIKey of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

The InChIKey is CWVGLZOSXLRDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-3-23-22(24-10-6-13-27-16-19-9-14-28-17-19)25-15-20(26-11-4-5-12-26)21-8-7-18(2)29-21/h7-8,19-20H,3-6,9-17H2,1-2H3,(H2,23,24,25).

What are the key properties of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 406.57 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111646390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).