1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine

C23H31N3O2 — CID 111574791

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111574791) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
• PubChem CID: 111574791
• Molecular Formula: C23H31N3O2
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.24
• IUPAC Name: 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
• SMILES: CCOc1cc(CCCN/C(=N\C)NCC2Cc3ccccc32)ccc1OC
• InChI: InChI=1S/C23H31N3O2/c1-4-28-22-14-17(11-12-21(22)27-3)8-7-13-25-23(24-2)26-16-19-15-18-9-5-6-10-20(18)19/h5-6,9-12,14,19H,4,7-8,13,15-16H2,1-3H3,(H2,24,25,26)
• InChIKey: PHPVSTWSCDWTJU-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?

The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine (CID 111574791) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine.

What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?

The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine is CCOc1cc(CCCN/C(=N\C)NCC2Cc3ccccc32)ccc1OC.

What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?

The InChIKey is PHPVSTWSCDWTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-28-22-14-17(11-12-21(22)27-3)8-7-13-25-23(24-2)26-16-19-15-18-9-5-6-10-20(18)19/h5-6,9-12,14,19H,4,7-8,13,15-16H2,1-3H3,(H2,24,25,26).

What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 381.52 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111574791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).