4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile

C21H27N3O2 — CID 133442496

IUPAC4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCC(C(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-15-5-9-24(10-6-15)21(26)17-7-11-23(12-8-17)20-13-18(16(2)25)3-4-19(20)14-22/h3-4,13,15,17H,5-12H2,1-2H3
InChIKeyWTENYJYXNUPZMP-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.24
Rot. Bonds3

About 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile

4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile (PubChem CID 133442496) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
PubChem CID133442496
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCC(C(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-15-5-9-24(10-6-15)21(26)17-7-11-23(12-8-17)20-13-18(16(2)25)3-4-19(20)14-22/h3-4,13,15,17H,5-12H2,1-2H3
InChIKeyWTENYJYXNUPZMP-UHFFFAOYSA-N
XLogP3.24
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide
CID 133442951
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-(5-acetyl-2-cyanophenyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133442836
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
7-methoxy-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002491
4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 133442890
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile (CID 133442496) is 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCC(C(=O)N3CCC(C)CC3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The InChIKey is WTENYJYXNUPZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-5-9-24(10-6-15)21(26)17-7-11-23(12-8-17)20-13-18(16(2)25)3-4-19(20)14-22/h3-4,13,15,17H,5-12H2,1-2H3.
What are the key properties of 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile has a molecular weight of 353.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133442496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).