5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile

C20H37N3O5 — CID 88853553

About 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile

5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile (PubChem CID 88853553) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile.

Molecular Properties

• Compound Name: 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile
• PubChem CID: 88853553
• Molecular Formula: C20H37N3O5
• Molecular Weight: 399.53 g/mol
• Exact Mass: 399.27
• IUPAC Name: 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile
• SMILES: N#CCCCCN(CCCCC#N)CCOCCOCCOCCOCCO
• InChI: InChI=1S/C20H37N3O5/c21-7-3-1-5-9-23(10-6-2-4-8-22)11-13-25-15-17-27-19-20-28-18-16-26-14-12-24/h24H,1-6,9-20H2
• InChIKey: VDHABUJXXGFDCW-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.53
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile?

The IUPAC name of 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile (CID 88853553) is 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile.

What is the SMILES notation for 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile?

The canonical SMILES for 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile is N#CCCCCN(CCCCC#N)CCOCCOCCOCCOCCO.

What is the InChIKey of 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile?

The InChIKey is VDHABUJXXGFDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O5/c21-7-3-1-5-9-23(10-6-2-4-8-22)11-13-25-15-17-27-19-20-28-18-16-26-14-12-24/h24H,1-6,9-20H2.

What are the key properties of 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile?

5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile has a molecular weight of 399.53 g/mol, XLogP of 1.73, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyanobutyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]pentanenitrile is sourced from PubChem (CID 88853553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).