2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C20H33IN6O — CID 111906776

About 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906776) has the molecular formula C20H33IN6O and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111906776
• Molecular Formula: C20H33IN6O
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCCCn1cccn1.I
• InChI: InChI=1S/C20H32N6O.HI/c1-4-21-20(22-10-6-12-26-13-7-11-24-26)23-17-18-8-5-9-19(16-18)27-15-14-25(2)3;/h5,7-9,11,13,16H,4,6,10,12,14-15,17H2,1-3H3,(H2,21,22,23);1H
• InChIKey: AQPJTDYKJCPUIS-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.59
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906776) is 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCCCn1cccn1.I.

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

The InChIKey is AQPJTDYKJCPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O.HI/c1-4-21-20(22-10-6-12-26-13-7-11-24-26)23-17-18-8-5-9-19(16-18)27-15-14-25(2)3;/h5,7-9,11,13,16H,4,6,10,12,14-15,17H2,1-3H3,(H2,21,22,23);1H.

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

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 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-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).