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

C24H24N4O4 — CID 58996405

IUPAC4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C24H24N4O4/c1-26-20-6-10-22(11-7-20)32-17-3-13-28-15-14-27(23(29)24(28)30)12-2-16-31-21-8-4-19(18-25)5-9-21/h4-11H,2-3,12-17H2
InChIKeyDBIOZKZQTUUKIK-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.02
Rot. Bonds10

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

4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile (PubChem CID 58996405) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
PubChem CID58996405
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C24H24N4O4/c1-26-20-6-10-22(11-7-20)32-17-3-13-28-15-14-27(23(29)24(28)30)12-2-16-31-21-8-4-19(18-25)5-9-21/h4-11H,2-3,12-17H2
InChIKeyDBIOZKZQTUUKIK-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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Related Compounds

4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996445
4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
CID 22122214
4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid
CID 151567347
4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 67132038
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile
CID 164761992
4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile
CID 141076371
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile
CID 58996563
CID 88918404
CID 88918404

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile (CID 58996405) is 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile is [C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3)C(=O)C2=O)cc1.
What is the InChIKey of 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
The InChIKey is DBIOZKZQTUUKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-26-20-6-10-22(11-7-20)32-17-3-13-28-15-14-27(23(29)24(28)30)12-2-16-31-21-8-4-19(18-25)5-9-21/h4-11H,2-3,12-17H2.
What are the key properties of 4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile?
4-[3-[4-[3-(4-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-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 58996405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).