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

C19H29ClIN5O — CID 111514143

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

1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111514143) has the molecular formula C19H29ClIN5O and a molecular weight of 505.83 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111514143
• Molecular Formula: C19H29ClIN5O
• Molecular Weight: 505.83 g/mol
• Exact Mass: 505.11
• IUPAC Name: 1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCC(C)Oc1cccc(Cl)c1.I
• InChI: InChI=1S/C19H28ClN5O.HI/c1-14-11-15(2)25(24-14)10-6-9-22-19(21-4)23-13-16(3)26-18-8-5-7-17(20)12-18;/h5,7-8,11-12,16H,6,9-10,13H2,1-4H3,(H2,21,22,23);1H
• InChIKey: ZJICXLFNRQBZAR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• 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	3.79
H-Bond Donors ≤ 5	2
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-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111514143) is 1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCC(C)Oc1cccc(Cl)c1.I.

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

The InChIKey is ZJICXLFNRQBZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O.HI/c1-14-11-15(2)25(24-14)10-6-9-22-19(21-4)23-13-16(3)26-18-8-5-7-17(20)12-18;/h5,7-8,11-12,16H,6,9-10,13H2,1-4H3,(H2,21,22,23);1H.

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

1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.83 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111514143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).