1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H28ClIN6O — CID 111680775

About 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111680775) has the molecular formula C22H28ClIN6O and a molecular weight of 554.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111680775
• Molecular Formula: C22H28ClIN6O
• Molecular Weight: 554.86 g/mol
• Exact Mass: 554.11
• IUPAC Name: 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(-n2nc(C)cc2C)nc1)NCC(C)Oc1ccc(Cl)cc1.I
• InChI: InChI=1S/C22H27ClN6O.HI/c1-15-11-16(2)29(28-15)21-10-5-18(13-25-21)14-27-22(24-4)26-12-17(3)30-20-8-6-19(23)7-9-20;/h5-11,13,17H,12,14H2,1-4H3,(H2,24,26,27);1H
• InChIKey: YDPNKXSKTONXSU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
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)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111680775) is 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(-n2nc(C)cc2C)nc1)NCC(C)Oc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is YDPNKXSKTONXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O.HI/c1-15-11-16(2)29(28-15)21-10-5-18(13-25-21)14-27-22(24-4)26-12-17(3)30-20-8-6-19(23)7-9-20;/h5-11,13,17H,12,14H2,1-4H3,(H2,24,26,27);1H.

What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 554.86 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)propyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).