2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide

C21H34IN5O2 — CID 109402042

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide (PubChem CID 109402042) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
• PubChem CID: 109402042
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCOCc1ccccc1OC.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-5-22-21(23-11-8-13-26-18(3)15-17(2)25-26)24-12-14-28-16-19-9-6-7-10-20(19)27-4;/h6-7,9-10,15H,5,8,11-14,16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: KZGYJQNTTXGIRP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide (CID 109402042) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCOCc1ccccc1OC.I.

What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?

The InChIKey is KZGYJQNTTXGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-5-22-21(23-11-8-13-26-18(3)15-17(2)25-26)24-12-14-28-16-19-9-6-7-10-20(19)27-4;/h6-7,9-10,15H,5,8,11-14,16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109402042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).