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

C25H40IN5O2 — CID 111008692

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

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111008692) has the molecular formula C25H40IN5O2 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111008692
• Molecular Formula: C25H40IN5O2
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C25H39N5O2.HI/c1-4-26-25(28-20-23(24-9-7-17-32-24)30-15-5-6-16-30)27-19-21-10-12-22(13-11-21)31-18-8-14-29(2)3;/h7,9-13,17,23H,4-6,8,14-16,18-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: YIWDDLVXBQDXDE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111008692) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(c1ccco1)N1CCCC1.I.

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

The InChIKey is YIWDDLVXBQDXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2.HI/c1-4-26-25(28-20-23(24-9-7-17-32-24)30-15-5-6-16-30)27-19-21-10-12-22(13-11-21)31-18-8-14-29(2)3;/h7,9-13,17,23H,4-6,8,14-16,18-20H2,1-3H3,(H2,26,27,28);1H.

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

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 569.53 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111008692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).