4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile

C21H26N2O4 — CID 57097460

IUPAC4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
SMILESCCC(C=O)OC1CCN(C(=O)C(C)CC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H26N2O4/c1-3-18(14-24)27-19-8-10-23(11-9-19)21(26)15(2)12-20(25)17-6-4-16(13-22)5-7-17/h4-7,14-15,18-19H,3,8-12H2,1-2H3
InChIKeyFACWTUOYGZSLDR-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.75
Rot. Bonds8

About 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile

4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile (PubChem CID 57097460) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
PubChem CID57097460
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
SMILESCCC(C=O)OC1CCN(C(=O)C(C)CC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H26N2O4/c1-3-18(14-24)27-19-8-10-23(11-9-19)21(26)15(2)12-20(25)17-6-4-16(13-22)5-7-17/h4-7,14-15,18-19H,3,8-12H2,1-2H3
InChIKeyFACWTUOYGZSLDR-UHFFFAOYSA-N
XLogP2.75
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(R)-[1-[4-(4-cyanophenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]methyl] acetate
CID 70045377
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754712
N'-hydroxy-4-[4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]benzenecarboximidamide
CID 173315002
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile
CID 59000971
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
CID 23369999
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
CID 54249459
4-[1-[(2S)-2-(dimethylamino)pentanoyl]piperidin-4-yl]oxybenzonitrile
CID 97250074
5,6-bis(4-fluorophenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]oxypyrazine-2-carbonitrile
CID 71200308
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile?
The IUPAC name of 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile (CID 57097460) is 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile?
The canonical SMILES for 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile is CCC(C=O)OC1CCN(C(=O)C(C)CC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile?
The InChIKey is FACWTUOYGZSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-18(14-24)27-19-8-10-23(11-9-19)21(26)15(2)12-20(25)17-6-4-16(13-22)5-7-17/h4-7,14-15,18-19H,3,8-12H2,1-2H3.
What are the key properties of 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile?
4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile has a molecular weight of 370.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile is sourced from PubChem (CID 57097460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).