1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C22H29IN6 — CID 111948740

About 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111948740) has the molecular formula C22H29IN6 and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111948740
• Molecular Formula: C22H29IN6
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.15
• IUPAC Name: 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCC(C)(C)c1ccccc1.I
• InChI: InChI=1S/C22H28N6.HI/c1-4-23-21(26-17-22(2,3)19-9-6-5-7-10-19)25-16-18-11-13-24-20(15-18)28-14-8-12-27-28;/h5-15H,4,16-17H2,1-3H3,(H2,23,25,26);1H
• InChIKey: RKVBADDUWGSILZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	3.92
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-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111948740) is 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCC(C)(C)c1ccccc1.I.

What is the InChIKey of 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is RKVBADDUWGSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6.HI/c1-4-23-21(26-17-22(2,3)19-9-6-5-7-10-19)25-16-18-11-13-24-20(15-18)28-14-8-12-27-28;/h5-15H,4,16-17H2,1-3H3,(H2,23,25,26);1H.

What are the key properties of 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111948740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).