2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C21H34IN5O3 — CID 111872016

About 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111872016) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111872016
• Molecular Formula: C21H34IN5O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
• SMILES: COCCOCCC/N=C(\NCCn1cccn1)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C21H33N5O3.HI/c1-18(2)29-20-8-6-19(7-9-20)25-21(22-10-5-15-28-17-16-27-3)23-12-14-26-13-4-11-24-26;/h4,6-9,11,13,18H,5,10,12,14-17H2,1-3H3,(H2,22,23,25);1H
• InChIKey: OBYPNXVHCLGKMQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	3.40
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 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111872016) is 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is COCCOCCC/N=C(\NCCn1cccn1)Nc1ccc(OC(C)C)cc1.I.

What is the InChIKey of 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?

The InChIKey is OBYPNXVHCLGKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.HI/c1-18(2)29-20-8-6-19(7-9-20)25-21(22-10-5-15-28-17-16-27-3)23-12-14-26-13-4-11-24-26;/h4,6-9,11,13,18H,5,10,12,14-17H2,1-3H3,(H2,22,23,25);1H.

What are the key properties of 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?

2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).