1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C21H34IN7O — CID 111954906

About 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954906) has the molecular formula C21H34IN7O and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111954906
• Molecular Formula: C21H34IN7O
• Molecular Weight: 527.46 g/mol
• Exact Mass: 527.19
• IUPAC Name: 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCc1ccnn1C.I
• InChI: InChI=1S/C21H33N7O.HI/c1-22-21(24-17-19-9-11-25-26(19)2)23-10-4-12-27-13-15-28(16-14-27)18-5-7-20(29-3)8-6-18;/h5-9,11H,4,10,12-17H2,1-3H3,(H2,22,23,24);1H
• InChIKey: PQDFXVZPVIIIAV-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 69.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954906) is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCc1ccnn1C.I.

What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is PQDFXVZPVIIIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O.HI/c1-22-21(24-17-19-9-11-25-26(19)2)23-10-4-12-27-13-15-28(16-14-27)18-5-7-20(29-3)8-6-18;/h5-9,11H,4,10,12-17H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 527.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).