1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine

C22H30N4O4 — CID 110051410

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine (PubChem CID 110051410) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
• PubChem CID: 110051410
• Molecular Formula: C22H30N4O4
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.23
• IUPAC Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
• SMILES: CCOCCCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCCc1ccco1
• InChI: InChI=1S/C22H30N4O4/c1-2-28-14-4-11-23-21(24-12-10-20-5-3-15-29-20)25-17-18-6-8-19(9-7-18)26-13-16-30-22(26)27/h3,5-9,15H,2,4,10-14,16-17H2,1H3,(H2,23,24,25)
• InChIKey: VGGMEEDIRYCURY-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	2.94
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-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine (CID 110051410) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine?

The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCCc1ccco1.

What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine?

The InChIKey is VGGMEEDIRYCURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-2-28-14-4-11-23-21(24-12-10-20-5-3-15-29-20)25-17-18-6-8-19(9-7-18)26-13-16-30-22(26)27/h3,5-9,15H,2,4,10-14,16-17H2,1H3,(H2,23,24,25).

What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine?

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine has a molecular weight of 414.51 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 110051410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).