1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H35IN6 — CID 111393928

About 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393928) has the molecular formula C26H35IN6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111393928
• Molecular Formula: C26H35IN6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCc1cnn(-c2ccccc2)c1.I
• InChI: InChI=1S/C26H34N6.HI/c1-2-27-26(28-15-14-24-19-30-32(21-24)25-8-4-3-5-9-25)29-18-22-10-12-23(13-11-22)20-31-16-6-7-17-31;/h3-5,8-13,19,21H,2,6-7,14-18,20H2,1H3,(H2,27,28,29);1H
• InChIKey: NDECJIFHTNWLAB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393928) is 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCc1cnn(-c2ccccc2)c1.I.

What is the InChIKey of 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is NDECJIFHTNWLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6.HI/c1-2-27-26(28-15-14-24-19-30-32(21-24)25-8-4-3-5-9-25)29-18-22-10-12-23(13-11-22)20-31-16-6-7-17-31;/h3-5,8-13,19,21H,2,6-7,14-18,20H2,1H3,(H2,27,28,29);1H.

What are the key properties of 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).