1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H33ClIN3O2 — CID 111644827

About 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644827) has the molecular formula C20H33ClIN3O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111644827
• Molecular Formula: C20H33ClIN3O2
• Molecular Weight: 509.86 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)NCCCc1ccc(Cl)cc1.I
• InChI: InChI=1S/C20H32ClN3O2.HI/c1-22-20(23-11-2-4-17-5-7-19(21)8-6-17)24-12-3-13-26-16-18-9-14-25-15-10-18;/h5-8,18H,2-4,9-16H2,1H3,(H2,22,23,24);1H
• InChIKey: ORLWREJBTLYVNC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.86
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644827) is 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCCCc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is ORLWREJBTLYVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O2.HI/c1-22-20(23-11-2-4-17-5-7-19(21)8-6-17)24-12-3-13-26-16-18-9-14-25-15-10-18;/h5-8,18H,2-4,9-16H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 509.86 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).