2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C22H35IN6O — CID 111952138

About 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952138) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111952138
• Molecular Formula: C22H35IN6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccc(C)cc1)N1CCOCC1.I
• InChI: InChI=1S/C22H34N6O.HI/c1-16-6-8-19(9-7-16)21(28-10-12-29-13-11-28)15-25-22(23-4)24-14-20-17(2)26-27(5)18(20)3;/h6-9,21H,10-15H2,1-5H3,(H2,23,24,25);1H
• InChIKey: NVCDVJJGSNIWET-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	2.70
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 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952138) is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NCC(c1ccc(C)cc1)N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is NVCDVJJGSNIWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-16-6-8-19(9-7-16)21(28-10-12-29-13-11-28)15-25-22(23-4)24-14-20-17(2)26-27(5)18(20)3;/h6-9,21H,10-15H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).