1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C21H33IN6O2 — CID 111309675

About 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111309675) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111309675
• Molecular Formula: C21H33IN6O2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1cccn1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C21H32N6O2.HI/c1-22-21(23-9-3-11-27-12-4-10-25-27)24-17-20(26-13-15-29-16-14-26)18-5-7-19(28-2)8-6-18;/h4-8,10,12,20H,3,9,11,13-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: BYSNGEUMHAFUBF-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 75.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111309675) is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is BYSNGEUMHAFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-22-21(23-9-3-11-27-12-4-10-25-27)24-17-20(26-13-15-29-16-14-26)18-5-7-19(28-2)8-6-18;/h4-8,10,12,20H,3,9,11,13-17H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111309675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).