1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine

C21H32N4O2S — CID 111574681

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111574681) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
• PubChem CID: 111574681
• Molecular Formula: C21H32N4O2S
• Molecular Weight: 404.58 g/mol
• Exact Mass: 404.22
• IUPAC Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
• SMILES: CCOc1cc(CCCN/C(=N/C)NCCc2csc(CC)n2)ccc1OC
• InChI: InChI=1S/C21H32N4O2S/c1-5-20-25-17(15-28-20)11-13-24-21(22-3)23-12-7-8-16-9-10-18(26-4)19(14-16)27-6-2/h9-10,14-15H,5-8,11-13H2,1-4H3,(H2,22,23,24)
• InChIKey: OXRWKIBXHAWMED-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?

The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine (CID 111574681) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine.

What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?

The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine is CCOc1cc(CCCN/C(=N/C)NCCc2csc(CC)n2)ccc1OC.

What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?

The InChIKey is OXRWKIBXHAWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-5-20-25-17(15-28-20)11-13-24-21(22-3)23-12-7-8-16-9-10-18(26-4)19(14-16)27-6-2/h9-10,14-15H,5-8,11-13H2,1-4H3,(H2,22,23,24).

What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 404.58 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111574681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).