2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C23H36IN5O — CID 111194351

About 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111194351) has the molecular formula C23H36IN5O and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111194351
• Molecular Formula: C23H36IN5O
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCCN(CC)CC)NCCc1ccccn1.I
• InChI: InChI=1S/C23H35N5O.HI/c1-4-24-23(26-16-14-21-12-9-10-15-25-21)27-19-20-11-7-8-13-22(20)29-18-17-28(5-2)6-3;/h7-13,15H,4-6,14,16-19H2,1-3H3,(H2,24,26,27);1H
• InChIKey: CDCYWZMBMWXQBS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111194351) is 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCN(CC)CC)NCCc1ccccn1.I.

What is the InChIKey of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is CDCYWZMBMWXQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O.HI/c1-4-24-23(26-16-14-21-12-9-10-15-25-21)27-19-20-11-7-8-13-22(20)29-18-17-28(5-2)6-3;/h7-13,15H,4-6,14,16-19H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111194351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).