3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

C19H35IN4O2S — CID 109456149

About 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 109456149) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
• PubChem CID: 109456149
• Molecular Formula: C19H35IN4O2S
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(CCOC)CCC1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C19H34N4O2S.HI/c1-6-20-18(21-14-19(8-7-9-19)10-11-24-4)23(3)12-16-13-26-17(22-16)15(2)25-5;/h13,15H,6-12,14H2,1-5H3,(H,20,21);1H
• InChIKey: AAVURGWPTAEOAN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
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 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

The IUPAC name of 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (CID 109456149) is 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

The canonical SMILES for 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC1(CCOC)CCC1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

The InChIKey is AAVURGWPTAEOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-6-20-18(21-14-19(8-7-9-19)10-11-24-4)23(3)12-16-13-26-17(22-16)15(2)25-5;/h13,15H,6-12,14H2,1-5H3,(H,20,21);1H.

What are the key properties of 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?

3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109456149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).