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

C21H35N5O2 — CID 111146507

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

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111146507) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 111146507
• Molecular Formula: C21H35N5O2
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.28
• IUPAC Name: 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(c1ccc(C)o1)N1CCCC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H35N5O2/c1-3-22-21(23-11-7-15-26-14-6-8-20(26)27)24-16-18(25-12-4-5-13-25)19-10-9-17(2)28-19/h9-10,18H,3-8,11-16H2,1-2H3,(H2,22,23,24)
• InChIKey: PFJMLWSRVZQKDI-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111146507) is 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC(c1ccc(C)o1)N1CCCC1)NCCCN1CCCC1=O.

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

The InChIKey is PFJMLWSRVZQKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-3-22-21(23-11-7-15-26-14-6-8-20(26)27)24-16-18(25-12-4-5-13-25)19-10-9-17(2)28-19/h9-10,18H,3-8,11-16H2,1-2H3,(H2,22,23,24).

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

1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 389.54 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111146507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).