2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

C₁₇H₂₆ClN₃O₂ — CID 111510678

About 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111510678) has the molecular formula C₁₇H₂₆ClN₃O₂ and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
• PubChem CID: 111510678
• Molecular Formula: C₁₇H₂₆ClN₃O₂
• Molecular Weight: 339.87 g/mol
• Exact Mass: 339.17
• IUPAC Name: 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
• SMILES: CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCCO1
• InChI: InChI=1S/C17H26ClN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21)
• InChIKey: HOBFQCPDCVWDIW-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.87
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?

The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111510678) is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?

The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCCO1.

What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?

The InChIKey is HOBFQCPDCVWDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21).

What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 339.87 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111510678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111510678 — identifiers, structure, computed properties (public domain)

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