1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C20H32N4O3 — CID 111519133

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111519133) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
• PubChem CID: 111519133
• Molecular Formula: C20H32N4O3
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.25
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCCOCc1ccco1
• InChI: InChI=1S/C20H32N4O3/c1-4-16(5-2)19-13-18(27-24-19)14-23-20(21-6-3)22-10-8-11-25-15-17-9-7-12-26-17/h7,9,12-13,16H,4-6,8,10-11,14-15H2,1-3H3,(H2,21,22,23)
• InChIKey: PSVGBCBMWYYFBT-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 84.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	3.83
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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111519133) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCCOCc1ccco1.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

The InChIKey is PSVGBCBMWYYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-16(5-2)19-13-18(27-24-19)14-23-20(21-6-3)22-10-8-11-25-15-17-9-7-12-26-17/h7,9,12-13,16H,4-6,8,10-11,14-15H2,1-3H3,(H2,21,22,23).

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 376.50 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111519133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).