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

C18H33IN4O — CID 111001980

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

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111001980) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
• PubChem CID: 111001980
• Molecular Formula: C18H33IN4O
• Molecular Weight: 448.39 g/mol
• Exact Mass: 448.17
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NC(C)C(C)C.I
• InChI: InChI=1S/C18H32N4O.HI/c1-5-19-18(21-15(4)14(2)3)20-13-16(17-9-8-12-23-17)22-10-6-7-11-22;/h8-9,12,14-16H,5-7,10-11,13H2,1-4H3,(H2,19,20,21);1H
• InChIKey: RJAKNLRRZKJLJC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 52.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.39
LogP ≤ 5	3.63
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'}, {'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-methylbutan-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111001980) is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

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

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

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

The InChIKey is RJAKNLRRZKJLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-19-18(21-15(4)14(2)3)20-13-16(17-9-8-12-23-17)22-10-6-7-11-22;/h8-9,12,14-16H,5-7,10-11,13H2,1-4H3,(H2,19,20,21);1H.

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

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111001980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).