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

C25H38IN5O2 — CID 111007822

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

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111007822) has the molecular formula C25H38IN5O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111007822
• Molecular Formula: C25H38IN5O2
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1CCN(c2ccccc2OC)C1.I
• InChI: InChI=1S/C25H37N5O2.HI/c1-3-26-25(28-18-22(24-11-8-16-32-24)29-13-6-7-14-29)27-17-20-12-15-30(19-20)21-9-4-5-10-23(21)31-2;/h4-5,8-11,16,20,22H,3,6-7,12-15,17-19H2,1-2H3,(H2,26,27,28);1H
• InChIKey: XFMXIBJSWDOHFL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111007822) is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1CCN(c2ccccc2OC)C1.I.

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

The InChIKey is XFMXIBJSWDOHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2.HI/c1-3-26-25(28-18-22(24-11-8-16-32-24)29-13-6-7-14-29)27-17-20-12-15-30(19-20)21-9-4-5-10-23(21)31-2;/h4-5,8-11,16,20,22H,3,6-7,12-15,17-19H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111007822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).