1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

C22H33IN4OS — CID 109454977

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 109454977) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
• PubChem CID: 109454977
• Molecular Formula: C22H33IN4OS
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.14
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC1(c2ccccc2)CCCC1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C22H32N4OS.HI/c1-17(27-4)20-25-19(15-28-20)14-26(3)21(23-2)24-16-22(12-8-9-13-22)18-10-6-5-7-11-18;/h5-7,10-11,15,17H,8-9,12-14,16H2,1-4H3,(H,23,24);1H
• InChIKey: MECGJNOEIUPJPZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
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-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 109454977) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2)CCCC1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

The InChIKey is MECGJNOEIUPJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-17(27-4)20-25-19(15-28-20)14-26(3)21(23-2)24-16-22(12-8-9-13-22)18-10-6-5-7-11-18;/h5-7,10-11,15,17H,8-9,12-14,16H2,1-4H3,(H,23,24);1H.

What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109454977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).