3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide

C28H53FN6O3 — CID 123978924

About 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide (PubChem CID 123978924) has the molecular formula C28H53FN6O3 and a molecular weight of 540.77 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide
• PubChem CID: 123978924
• Molecular Formula: C28H53FN6O3
• Molecular Weight: 540.77 g/mol
• Exact Mass: 540.42
• IUPAC Name: 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide
• SMILES: CCC1(C)CCCC(F)CN(C)C(C(C(=O)NC2CNCCC2OC2CCCN(C3COC3)C2)C(N)N)C1
• InChI: InChI=1S/C28H53FN6O3/c1-4-28(2)10-5-7-19(29)15-34(3)23(13-28)25(26(30)31)27(36)33-22-14-32-11-9-24(22)38-21-8-6-12-35(16-21)20-17-37-18-20/h19-26,32H,4-18,30-31H2,1-3H3,(H,33,36)
• InChIKey: OWIHGBQHDGOGGT-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 118.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.77
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide (CID 123978924) is 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide is CCC1(C)CCCC(F)CN(C)C(C(C(=O)NC2CNCCC2OC2CCCN(C3COC3)C2)C(N)N)C1.

What is the InChIKey of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide?

The InChIKey is OWIHGBQHDGOGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53FN6O3/c1-4-28(2)10-5-7-19(29)15-34(3)23(13-28)25(26(30)31)27(36)33-22-14-32-11-9-24(22)38-21-8-6-12-35(16-21)20-17-37-18-20/h19-26,32H,4-18,30-31H2,1-3H3,(H,33,36).

What are the key properties of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide?

3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide has a molecular weight of 540.77 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[1-(oxetan-3-yl)piperidin-3-yl]oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 123978924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).