1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C23H33N3O4 — CID 111842172

About 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111842172) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111842172
• Molecular Formula: C23H33N3O4
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.25
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: COc1ccc(C/N=C(\NCCCOCC2CCCO2)NCCc2ccco2)cc1
• InChI: InChI=1S/C23H33N3O4/c1-27-20-9-7-19(8-10-20)17-26-23(25-13-11-21-5-2-15-29-21)24-12-4-14-28-18-22-6-3-16-30-22/h2,5,7-10,15,22H,3-4,6,11-14,16-18H2,1H3,(H2,24,25,26)
• InChIKey: JUEJLKQVBXLGOD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	3.15
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-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111842172) is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is COc1ccc(C/N=C(\NCCCOCC2CCCO2)NCCc2ccco2)cc1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is JUEJLKQVBXLGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-27-20-9-7-19(8-10-20)17-26-23(25-13-11-21-5-2-15-29-21)24-12-4-14-28-18-22-6-3-16-30-22/h2,5,7-10,15,22H,3-4,6,11-14,16-18H2,1H3,(H2,24,25,26).

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 415.53 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111842172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).