4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile

C20H27N3O — CID 133458213

IUPAC4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C3CCC(C)CC3)CC2)c1
InChIInChI=1S/C20H27N3O/c1-15-3-7-19(8-4-15)22-9-11-23(12-10-22)20-13-17(16(2)24)5-6-18(20)14-21/h5-6,13,15,19H,3-4,7-12H2,1-2H3
InChIKeyGUOINYSCMVBEJE-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.46
Rot. Bonds3

About 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile

4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile (PubChem CID 133458213) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
PubChem CID133458213
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C3CCC(C)CC3)CC2)c1
InChIInChI=1S/C20H27N3O/c1-15-3-7-19(8-4-15)22-9-11-23(12-10-22)20-13-17(16(2)24)5-6-18(20)14-21/h5-6,13,15,19H,3-4,7-12H2,1-2H3
InChIKeyGUOINYSCMVBEJE-UHFFFAOYSA-N
XLogP3.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.46
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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 133442890
4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 133442496
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanone
CID 55130715
2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile
CID 62301953
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 133443314
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile (CID 133458213) is 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(C3CCC(C)CC3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile?
The InChIKey is GUOINYSCMVBEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-3-7-19(8-4-15)22-9-11-23(12-10-22)20-13-17(16(2)24)5-6-18(20)14-21/h5-6,13,15,19H,3-4,7-12H2,1-2H3.
What are the key properties of 4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile has a molecular weight of 325.46 g/mol, XLogP of 3.46, 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-methylcyclohexyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133458213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).