1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C22H34IN5S — CID 111808189

About 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111808189) has the molecular formula C22H34IN5S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111808189
• Molecular Formula: C22H34IN5S
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCc1cccc(CC)c1N/C(N)=N/CC1CCN(Cc2csc(C)n2)CC1.I
• InChI: InChI=1S/C22H33N5S.HI/c1-4-18-7-6-8-19(5-2)21(18)26-22(23)24-13-17-9-11-27(12-10-17)14-20-15-28-16(3)25-20;/h6-8,15,17H,4-5,9-14H2,1-3H3,(H3,23,24,26);1H
• InChIKey: FJLGPHLVMQOSSN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 66.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111808189) is 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CC1CCN(Cc2csc(C)n2)CC1.I.

What is the InChIKey of 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is FJLGPHLVMQOSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5S.HI/c1-4-18-7-6-8-19(5-2)21(18)26-22(23)24-13-17-9-11-27(12-10-17)14-20-15-28-16(3)25-20;/h6-8,15,17H,4-5,9-14H2,1-3H3,(H3,23,24,26);1H.

What are the key properties of 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111808189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).