1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide

C19H29ClIN5O — CID 111308087

About 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111308087) has the molecular formula C19H29ClIN5O and a molecular weight of 505.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111308087
• Molecular Formula: C19H29ClIN5O
• Molecular Weight: 505.83 g/mol
• Exact Mass: 505.11
• IUPAC Name: 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)N(C)CCOc1ccc(Cl)cc1.I
• InChI: InChI=1S/C19H28ClN5O.HI/c1-15-14-16(2)25(23-15)11-5-10-22-19(21-3)24(4)12-13-26-18-8-6-17(20)7-9-18;/h6-9,14H,5,10-13H2,1-4H3,(H,21,22);1H
• InChIKey: FGNODNJPIAMDJH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 54.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.83
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide (CID 111308087) is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)N(C)CCOc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is FGNODNJPIAMDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O.HI/c1-15-14-16(2)25(23-15)11-5-10-22-19(21-3)24(4)12-13-26-18-8-6-17(20)7-9-18;/h6-9,14H,5,10-13H2,1-4H3,(H,21,22);1H.

What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide?

1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 505.83 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111308087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).