1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C20H34IN5O2 — CID 111007996

About 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111007996) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111007996
• Molecular Formula: C20H34IN5O2
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCC(=O)N1CCCC1.I
• InChI: InChI=1S/C20H33N5O2.HI/c1-2-21-20(22-10-9-19(26)25-13-5-6-14-25)23-16-17(18-8-7-15-27-18)24-11-3-4-12-24;/h7-8,15,17H,2-6,9-14,16H2,1H3,(H2,21,22,23);1H
• InChIKey: WBNBEBQMFZQCRA-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	2.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111007996) is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCC(=O)N1CCCC1.I.

What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is WBNBEBQMFZQCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-2-21-20(22-10-9-19(26)25-13-5-6-14-25)23-16-17(18-8-7-15-27-18)24-11-3-4-12-24;/h7-8,15,17H,2-6,9-14,16H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111007996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).