1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C22H37IN6 — CID 111691679

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111691679) has the molecular formula C22H37IN6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111691679
• Molecular Formula: C22H37IN6
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cnn(Cc2ccccc2)c1.I
• InChI: InChI=1S/C22H36N6.HI/c1-18(2)28(19(3)4)13-9-12-24-22(23-5)25-14-21-15-26-27(17-21)16-20-10-7-6-8-11-20;/h6-8,10-11,15,17-19H,9,12-14,16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: UIUFFELNFDZIOK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111691679) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cnn(Cc2ccccc2)c1.I.

What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The InChIKey is UIUFFELNFDZIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6.HI/c1-18(2)28(19(3)4)13-9-12-24-22(23-5)25-14-21-15-26-27(17-21)16-20-10-7-6-8-11-20;/h6-8,10-11,15,17-19H,9,12-14,16H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).