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

C28H54FN7O2 — CID 123518862

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

3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123518862) has the molecular formula C28H54FN7O2 and a molecular weight of 539.79 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123518862
• Molecular Formula: C28H54FN7O2
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.43
• IUPAC Name: 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCC1(C)CCCC(F)CN(C)C(C(C(=O)NC2CNCCC2N2CCN(C3CCOC3)CC2)C(N)N)C1
• InChI: InChI=1S/C28H54FN7O2/c1-4-28(2)9-5-6-20(29)18-34(3)24(16-28)25(26(30)31)27(37)33-22-17-32-10-7-23(22)36-13-11-35(12-14-36)21-8-15-38-19-21/h20-26,32H,4-19,30-31H2,1-3H3,(H,33,37)
• InChIKey: WOKJKHJIFDVESS-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 112.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	0.73
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-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123518862) is 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCC1(C)CCCC(F)CN(C)C(C(C(=O)NC2CNCCC2N2CCN(C3CCOC3)CC2)C(N)N)C1.

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

The InChIKey is WOKJKHJIFDVESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54FN7O2/c1-4-28(2)9-5-6-20(29)18-34(3)24(16-28)25(26(30)31)27(37)33-22-17-32-10-7-23(22)36-13-11-35(12-14-36)21-8-15-38-19-21/h20-26,32H,4-19,30-31H2,1-3H3,(H,33,37).

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

3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 539.79 g/mol, XLogP of 0.73, 7 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-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123518862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).