N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide

C27H55N3O6 — CID 130272018

About N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide

N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide (PubChem CID 130272018) has the molecular formula C27H55N3O6 and a molecular weight of 517.75 g/mol. Its IUPAC name is N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide
• PubChem CID: 130272018
• Molecular Formula: C27H55N3O6
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.41
• IUPAC Name: N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide
• SMILES: CCC(C)(C)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(C)(C)C
• InChI: InChI=1S/C27H55N3O6/c1-7-27(5,6)36-19-10-15-29-25(32)13-8-12-24(31)28-14-9-17-33-20-22-35-23-21-34-18-11-16-30-26(2,3)4/h30H,7-23H2,1-6H3,(H,28,31)(H,29,32)
• InChIKey: GFMHVQNYDFFELJ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide?

The IUPAC name of N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide (CID 130272018) is N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide.

What is the SMILES notation for N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide?

The canonical SMILES for N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide is CCC(C)(C)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(C)(C)C.

What is the InChIKey of N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide?

The InChIKey is GFMHVQNYDFFELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3O6/c1-7-27(5,6)36-19-10-15-29-25(32)13-8-12-24(31)28-14-9-17-33-20-22-35-23-21-34-18-11-16-30-26(2,3)4/h30H,7-23H2,1-6H3,(H,28,31)(H,29,32).

What are the key properties of N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide?

N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide has a molecular weight of 517.75 g/mol, XLogP of 3.20, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide is sourced from PubChem (CID 130272018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).