1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine

C24H35N3O3 — CID 111574185

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111574185) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
• PubChem CID: 111574185
• Molecular Formula: C24H35N3O3
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.27
• IUPAC Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
• SMILES: CCOc1cc(CCCN/C(=N/C)NCC(C)c2ccccc2OC)ccc1OC
• InChI: InChI=1S/C24H35N3O3/c1-6-30-23-16-19(13-14-22(23)29-5)10-9-15-26-24(25-3)27-17-18(2)20-11-7-8-12-21(20)28-4/h7-8,11-14,16,18H,6,9-10,15,17H2,1-5H3,(H2,25,26,27)
• InChIKey: DJENRIWELNVBGK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methoxyphenyl)propyl]-2-methylguanidine?

The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine (CID 111574185) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine.

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

The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine is CCOc1cc(CCCN/C(=N/C)NCC(C)c2ccccc2OC)ccc1OC.

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

The InChIKey is DJENRIWELNVBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-6-30-23-16-19(13-14-22(23)29-5)10-9-15-26-24(25-3)27-17-18(2)20-11-7-8-12-21(20)28-4/h7-8,11-14,16,18H,6,9-10,15,17H2,1-5H3,(H2,25,26,27).

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

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 413.56 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111574185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).