1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine

C19H28N4O2S — CID 109455398

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine (PubChem CID 109455398) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine
• PubChem CID: 109455398
• Molecular Formula: C19H28N4O2S
• Molecular Weight: 376.53 g/mol
• Exact Mass: 376.19
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine
• SMILES: C/N=C(/NCCOc1cccc(C)c1)N(C)Cc1csc(C(C)OC)n1
• InChI: InChI=1S/C19H28N4O2S/c1-14-7-6-8-17(11-14)25-10-9-21-19(20-3)23(4)12-16-13-26-18(22-16)15(2)24-5/h6-8,11,13,15H,9-10,12H2,1-5H3,(H,20,21)
• InChIKey: KEHONQFAJHPVLU-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.53
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[2-(3-methylphenoxy)ethyl]guanidine?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine (CID 109455398) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine.

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

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1cccc(C)c1)N(C)Cc1csc(C(C)OC)n1.

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

The InChIKey is KEHONQFAJHPVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-14-7-6-8-17(11-14)25-10-9-21-19(20-3)23(4)12-16-13-26-18(22-16)15(2)24-5/h6-8,11,13,15H,9-10,12H2,1-5H3,(H,20,21).

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine has a molecular weight of 376.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(3-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 109455398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).