2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C21H33IN4O3 — CID 111671671

About 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111671671) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111671671
• Molecular Formula: C21H33IN4O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C21H32N4O3.HI/c1-5-22-20(24-16-21(2,26)19-10-7-12-28-19)23-15-17-8-6-9-18(14-17)27-13-11-25(3)4;/h6-10,12,14,26H,5,11,13,15-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: JCDLBISOUAPCFC-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 82.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
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 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111671671) is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCC(C)(O)c1ccco1.I.

What is the InChIKey of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is JCDLBISOUAPCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-5-22-20(24-16-21(2,26)19-10-7-12-28-19)23-15-17-8-6-9-18(14-17)27-13-11-25(3)4;/h6-10,12,14,26H,5,11,13,15-16H2,1-4H3,(H2,22,23,24);1H.

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

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111671671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).