4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile

C24H24N4O4 — CID 58996445

IUPAC4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
SMILES[C-]#[N+]c1cccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3)C(=O)C2=O)c1
InChIInChI=1S/C24H24N4O4/c1-26-20-5-2-6-22(17-20)32-16-4-12-28-14-13-27(23(29)24(28)30)11-3-15-31-21-9-7-19(18-25)8-10-21/h2,5-10,17H,3-4,11-16H2
InChIKeyNENVCOQGICMFLV-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.02
Rot. Bonds10

About 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile

4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile (PubChem CID 58996445) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
PubChem CID58996445
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
SMILES[C-]#[N+]c1cccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3)C(=O)C2=O)c1
InChIInChI=1S/C24H24N4O4/c1-26-20-5-2-6-22(17-20)32-16-4-12-28-14-13-27(23(29)24(28)30)11-3-15-31-21-9-7-19(18-25)8-10-21/h2,5-10,17H,3-4,11-16H2
InChIKeyNENVCOQGICMFLV-UHFFFAOYSA-N
XLogP3.02
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile (CID 58996445) is 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile is [C-]#[N+]c1cccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3)C(=O)C2=O)c1.
What is the InChIKey of 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
The InChIKey is NENVCOQGICMFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-26-20-5-2-6-22(17-20)32-16-4-12-28-14-13-27(23(29)24(28)30)11-3-15-31-21-9-7-19(18-25)8-10-21/h2,5-10,17H,3-4,11-16H2.
What are the key properties of 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile has a molecular weight of 432.48 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 58996445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).