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

C22H29IN6 — CID 111171586

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

1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111171586) has the molecular formula C22H29IN6 and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111171586
• Molecular Formula: C22H29IN6
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.15
• IUPAC Name: 1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NC(C)CCc1ccccc1.I
• InChI: InChI=1S/C22H28N6.HI/c1-3-23-22(27-18(2)10-11-19-8-5-4-6-9-19)25-17-20-12-14-24-21(16-20)28-15-7-13-26-28;/h4-9,12-16,18H,3,10-11,17H2,1-2H3,(H2,23,25,27);1H
• InChIKey: HHTXLCJRDNRRDD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	3.96
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-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111171586) is 1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NC(C)CCc1ccccc1.I.

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

The InChIKey is HHTXLCJRDNRRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6.HI/c1-3-23-22(27-18(2)10-11-19-8-5-4-6-9-19)25-17-20-12-14-24-21(16-20)28-15-7-13-26-28;/h4-9,12-16,18H,3,10-11,17H2,1-2H3,(H2,23,25,27);1H.

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

1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111171586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).