1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C20H36IN5O3S — CID 111007726

About 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111007726) has the molecular formula C20H36IN5O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111007726
• Molecular Formula: C20H36IN5O3S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.16
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1CCN(S(C)(=O)=O)CC1.I
• InChI: InChI=1S/C20H35N5O3S.HI/c1-3-21-20(22-15-17-8-12-25(13-9-17)29(2,26)27)23-16-18(19-7-6-14-28-19)24-10-4-5-11-24;/h6-7,14,17-18H,3-5,8-13,15-16H2,1-2H3,(H2,21,22,23);1H
• InChIKey: MSIZUHWJIOMQIA-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	2.26
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-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111007726) is 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCC1CCN(S(C)(=O)=O)CC1.I.

What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is MSIZUHWJIOMQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S.HI/c1-3-21-20(22-15-17-8-12-25(13-9-17)29(2,26)27)23-16-18(19-7-6-14-28-19)24-10-4-5-11-24;/h6-7,14,17-18H,3-5,8-13,15-16H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 553.51 g/mol, XLogP of 2.26, 8 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-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111007726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).