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

C20H24ClIN6O — CID 111308499

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

1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111308499) has the molecular formula C20H24ClIN6O and a molecular weight of 526.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111308499
• Molecular Formula: C20H24ClIN6O
• Molecular Weight: 526.81 g/mol
• Exact Mass: 526.07
• IUPAC Name: 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(-n2cccn2)c1)N(C)CCOc1ccc(Cl)cc1.I
• InChI: InChI=1S/C20H23ClN6O.HI/c1-22-20(26(2)12-13-28-18-6-4-17(21)5-7-18)24-15-16-8-10-23-19(14-16)27-11-3-9-25-27;/h3-11,14H,12-13,15H2,1-2H3,(H,22,24);1H
• InChIKey: VAHDHFQBHMARON-UHFFFAOYSA-N
• XLogP: 3.62
• 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	526.81
LogP ≤ 5	3.62
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-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111308499) is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2cccn2)c1)N(C)CCOc1ccc(Cl)cc1.I.

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

The InChIKey is VAHDHFQBHMARON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O.HI/c1-22-20(26(2)12-13-28-18-6-4-17(21)5-7-18)24-15-16-8-10-23-19(14-16)27-11-3-9-25-27;/h3-11,14H,12-13,15H2,1-2H3,(H,22,24);1H.

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

1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 526.81 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111308499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).