1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H39IN6O — CID 111936498

About 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111936498) has the molecular formula C24H39IN6O and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111936498
• Molecular Formula: C24H39IN6O
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.22
• IUPAC Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCC(CC)C(CN/C(=N\C)NCc1cccc(Cn2cccn2)c1)N1CCOCC1.I
• InChI: InChI=1S/C24H38N6O.HI/c1-4-22(5-2)23(29-12-14-31-15-13-29)18-27-24(25-3)26-17-20-8-6-9-21(16-20)19-30-11-7-10-28-30;/h6-11,16,22-23H,4-5,12-15,17-19H2,1-3H3,(H2,25,26,27);1H
• InChIKey: OKAUFOGNXXFJOU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	3.35
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-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111936498) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCc1cccc(Cn2cccn2)c1)N1CCOCC1.I.

What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OKAUFOGNXXFJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O.HI/c1-4-22(5-2)23(29-12-14-31-15-13-29)18-27-24(25-3)26-17-20-8-6-9-21(16-20)19-30-11-7-10-28-30;/h6-11,16,22-23H,4-5,12-15,17-19H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 554.52 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).