4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile

C19H22N4O3 — CID 18111020

IUPAC4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)CCN3C(=O)CCC3=O)CC2)cc1
InChIInChI=1S/C19H22N4O3/c20-13-15-1-3-16(4-2-15)14-21-9-11-22(12-10-21)17(24)7-8-23-18(25)5-6-19(23)26/h1-4H,5-12,14H2
InChIKeyJCTAIVGOMGWGIJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.74
Rot. Bonds5

About 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 18111020) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID18111020
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)CCN3C(=O)CCC3=O)CC2)cc1
InChIInChI=1S/C19H22N4O3/c20-13-15-1-3-16(4-2-15)14-21-9-11-22(12-10-21)17(24)7-8-23-18(25)5-6-19(23)26/h1-4H,5-12,14H2
InChIKeyJCTAIVGOMGWGIJ-UHFFFAOYSA-N
XLogP0.74
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55461451
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 60667552
4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 31990851

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile (CID 18111020) is 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)CCN3C(=O)CCC3=O)CC2)cc1.
What is the InChIKey of 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is JCTAIVGOMGWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c20-13-15-1-3-16(4-2-15)14-21-9-11-22(12-10-21)17(24)7-8-23-18(25)5-6-19(23)26/h1-4H,5-12,14H2.
What are the key properties of 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 354.41 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18111020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).