2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

C20H35ClIN5O — CID 111680719

About 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111680719) has the molecular formula C20H35ClIN5O and a molecular weight of 523.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111680719
• Molecular Formula: C20H35ClIN5O
• Molecular Weight: 523.89 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCN1CCCN(C)CC1.I
• InChI: InChI=1S/C20H34ClN5O.HI/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: GTDGOXZATIBOEF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.89
LogP ≤ 5	2.92
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-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 111680719) is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCCN1CCCN(C)CC1.I.

What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is GTDGOXZATIBOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5O.HI/c1-4-22-20(23-10-13-26-12-5-11-25(3)14-15-26)24-16-17(2)27-19-8-6-18(21)7-9-19;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 523.89 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111680719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).