3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile

C17H24N4O4 — CID 23569594

IUPAC3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(COCCC#N)(COCCC#N)COCC[N+]#[C-]
InChIInChI=1S/C17H24N4O4/c1-20-7-11-24-15-17(13-22-9-3-5-18,14-23-10-4-6-19)16-25-12-8-21-2/h3-4,7-16H2
InChIKeyYSCAGXPUXCTWTH-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.71
Rot. Bonds16

About 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile

3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile (PubChem CID 23569594) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
PubChem CID23569594
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(COCCC#N)(COCCC#N)COCC[N+]#[C-]
InChIInChI=1S/C17H24N4O4/c1-20-7-11-24-15-17(13-22-9-3-5-18,14-23-10-4-6-19)16-25-12-8-21-2/h3-4,7-16H2
InChIKeyYSCAGXPUXCTWTH-UHFFFAOYSA-N
XLogP1.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tetra(Cyanoethoxymethyl) Methane
CID 258651
3-[2,2-Bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
CID 23382011
3-[2,2-Bis(2-cyanoethoxymethyl)-3-[3-(2-isocyanoethoxy)-2,2-bis(2-isocyanoethoxymethyl)propoxy]propoxy]propanenitrile
CID 57734969
3-[2-(2-Cyanoethoxymethyl)-4-(2-isocyanoethoxy)-3-(2-isocyanoethoxymethyl)butoxy]propanenitrile
CID 57734970
3-[3-[3-[3-(2-Isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile
CID 59340456
3-[2-(2-Aminoethoxymethyl)-3-(2-cyanoethoxy)-2-(2-cyanoethoxymethyl)propoxy]propanenitrile
CID 89076594
3-[3-(2-Aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]propanenitrile
CID 89185681
3-[2,2-Bis(2-cyanoethoxymethyl)-3-(cyanomethoxy)propoxy]propanenitrile
CID 124094916
3-[2-(2-Cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
CID 153300829
3-[2-(2-Isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile
CID 157062026
3-[2,2-Bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile
CID 160731616
3-[2-(2-Cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile
CID 161034236

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile (CID 23569594) is 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile is [C-]#[N+]CCOCC(COCCC#N)(COCCC#N)COCC[N+]#[C-].
What is the InChIKey of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile?
The InChIKey is YSCAGXPUXCTWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-20-7-11-24-15-17(13-22-9-3-5-18,14-23-10-4-6-19)16-25-12-8-21-2/h3-4,7-16H2.
What are the key properties of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile?
3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile has a molecular weight of 348.40 g/mol, XLogP of 1.71, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile is sourced from PubChem (CID 23569594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).