1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C18H32N4O3 — CID 111768889

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111768889) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111768889
• Molecular Formula: C18H32N4O3
• Molecular Weight: 352.48 g/mol
• Exact Mass: 352.25
• IUPAC Name: 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CCCOCC1CCCO1)NCCc1c(C)noc1C
• InChI: InChI=1S/C18H32N4O3/c1-4-19-18(21-10-8-17-14(2)22-25-15(17)3)20-9-6-11-23-13-16-7-5-12-24-16/h16H,4-13H2,1-3H3,(H2,19,20,21)
• InChIKey: VVBXTKIZGFHPEH-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.48
LogP ≤ 5	1.97
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-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111768889) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCCO1)NCCc1c(C)noc1C.

What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is VVBXTKIZGFHPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-4-19-18(21-10-8-17-14(2)22-25-15(17)3)20-9-6-11-23-13-16-7-5-12-24-16/h16H,4-13H2,1-3H3,(H2,19,20,21).

What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111768889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).