1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H30IN5O3 — CID 111376173

About 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376173) has the molecular formula C23H30IN5O3 and a molecular weight of 551.43 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111376173
• Molecular Formula: C23H30IN5O3
• Molecular Weight: 551.43 g/mol
• Exact Mass: 551.14
• IUPAC Name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCc1cnn(Cc2ccccc2)c1.I
• InChI: InChI=1S/C23H29N5O3.HI/c1-24-23(25-12-18-10-20(29-2)22(31-4)21(11-18)30-3)26-13-19-14-27-28(16-19)15-17-8-6-5-7-9-17;/h5-11,14,16H,12-13,15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: HCNBJERNBDZEIJ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376173) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCc1cnn(Cc2ccccc2)c1.I.

What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is HCNBJERNBDZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.HI/c1-24-23(25-12-18-10-20(29-2)22(31-4)21(11-18)30-3)26-13-19-14-27-28(16-19)15-17-8-6-5-7-9-17;/h5-11,14,16H,12-13,15H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 551.43 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).