4-acetyl-2-(4-methylazepan-1-yl)benzonitrile

C16H20N2O — CID 133442969

IUPAC4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCC(C)CC2)c1
InChIInChI=1S/C16H20N2O/c1-12-4-3-8-18(9-7-12)16-10-14(13(2)19)5-6-15(16)11-17/h5-6,10,12H,3-4,7-9H2,1-2H3
InChIKeyCQTSIAHMZQKHRH-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.39
Rot. Bonds2

About 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile

4-acetyl-2-(4-methylazepan-1-yl)benzonitrile (PubChem CID 133442969) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
PubChem CID133442969
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCC(C)CC2)c1
InChIInChI=1S/C16H20N2O/c1-12-4-3-8-18(9-7-12)16-10-14(13(2)19)5-6-15(16)11-17/h5-6,10,12H,3-4,7-9H2,1-2H3
InChIKeyCQTSIAHMZQKHRH-UHFFFAOYSA-N
XLogP3.39
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 133442496
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
N-[1-(5-acetyl-2-cyanophenyl)piperidin-4-yl]cyclohexanecarboxamide
CID 133442951
3-(4-methylazepan-1-yl)pyridine-4-carbonitrile
CID 114287585
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
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
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile?
The IUPAC name of 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile (CID 133442969) is 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile.
What is the SMILES notation for 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile?
The canonical SMILES for 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile is CC(=O)c1ccc(C#N)c(N2CCCC(C)CC2)c1.
What is the InChIKey of 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile?
The InChIKey is CQTSIAHMZQKHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-4-3-8-18(9-7-12)16-10-14(13(2)19)5-6-15(16)11-17/h5-6,10,12H,3-4,7-9H2,1-2H3.
What are the key properties of 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile?
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(4-methylazepan-1-yl)benzonitrile is sourced from PubChem (CID 133442969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).