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

C21H34IN5O2 — CID 111682615

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

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111682615) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111682615
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)Cn1nc(C)cc1C)NCC(C)Oc1ccccc1OC.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-15(14-26-17(3)11-16(2)25-26)12-23-21(22-5)24-13-18(4)28-20-10-8-7-9-19(20)27-6;/h7-11,15,18H,12-14H2,1-6H3,(H2,22,23,24);1H
• InChIKey: PSKZMHHQMFAGTG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111682615) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)Cn1nc(C)cc1C)NCC(C)Oc1ccccc1OC.I.

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

The InChIKey is PSKZMHHQMFAGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-15(14-26-17(3)11-16(2)25-26)12-23-21(22-5)24-13-18(4)28-20-10-8-7-9-19(20)27-6;/h7-11,15,18H,12-14H2,1-6H3,(H2,22,23,24);1H.

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

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111682615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).