5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile

C16H20N2O2 — CID 65340072

IUPAC5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCCCC2C(C)=O)cc1C#N
InChIInChI=1S/C16H20N2O2/c1-12(19)15-5-3-4-8-18(15)11-13-6-7-16(20-2)14(9-13)10-17/h6-7,9,15H,3-5,8,11H2,1-2H3
InChIKeyGCPCQRBCDCFQNW-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.51
Rot. Bonds4

About 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile

5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65340072) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID65340072
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCCCC2C(C)=O)cc1C#N
InChIInChI=1S/C16H20N2O2/c1-12(19)15-5-3-4-8-18(15)11-13-6-7-16(20-2)14(9-13)10-17/h6-7,9,15H,3-5,8,11H2,1-2H3
InChIKeyGCPCQRBCDCFQNW-UHFFFAOYSA-N
XLogP2.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 65344470
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
CID 134305021
1-[1-[(4-iodophenyl)methyl]piperidin-2-yl]ethanone
CID 65476989
1-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]ethanone
CID 55257955
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
N-(4-acetamidophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 110194272
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357

Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile (CID 65340072) is 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(CN2CCCCC2C(C)=O)cc1C#N.
What is the InChIKey of 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is GCPCQRBCDCFQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(19)15-5-3-4-8-18(15)11-13-6-7-16(20-2)14(9-13)10-17/h6-7,9,15H,3-5,8,11H2,1-2H3.
What are the key properties of 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).