1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C21H27IN6O — CID 111275452

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111275452) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111275452
• Molecular Formula: C21H27IN6O
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCOc1ccc(CN(C)/C(=N\C)NCc2ccnc(-n3cccn3)c2)cc1.I
• InChI: InChI=1S/C21H26N6O.HI/c1-4-28-19-8-6-17(7-9-19)16-26(3)21(22-2)24-15-18-10-12-23-20(14-18)27-13-5-11-25-27;/h5-14H,4,15-16H2,1-3H3,(H,22,24);1H
• InChIKey: CXYZBLTYTHABNQ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111275452) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N\C)NCc2ccnc(-n3cccn3)c2)cc1.I.

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

The InChIKey is CXYZBLTYTHABNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-4-28-19-8-6-17(7-9-19)16-26(3)21(22-2)24-15-18-10-12-23-20(14-18)27-13-5-11-25-27;/h5-14H,4,15-16H2,1-3H3,(H,22,24);1H.

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

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111275452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).