1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C15H29N5O2 — CID 111221835

About 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111221835) has the molecular formula C15H29N5O2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
• PubChem CID: 111221835
• Molecular Formula: C15H29N5O2
• Molecular Weight: 311.43 g/mol
• Exact Mass: 311.23
• IUPAC Name: 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
• SMILES: CCOCCCN/C(=N\C)NCCCc1nc(C(C)C)no1
• InChI: InChI=1S/C15H29N5O2/c1-5-21-11-7-10-18-15(16-4)17-9-6-8-13-19-14(12(2)3)20-22-13/h12H,5-11H2,1-4H3,(H2,16,17,18)
• InChIKey: OPOOZSMCKOJEOV-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.43
LogP ≤ 5	1.72
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)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111221835) is 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCOCCCN/C(=N\C)NCCCc1nc(C(C)C)no1.

What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

The InChIKey is OPOOZSMCKOJEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O2/c1-5-21-11-7-10-18-15(16-4)17-9-6-8-13-19-14(12(2)3)20-22-13/h12H,5-11H2,1-4H3,(H2,16,17,18).

What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 311.43 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111221835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).