4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile

C16H20N2O2 — CID 133454801

IUPAC4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
SMILESCOCC1CCCN(c2cc(C(C)=O)ccc2C#N)C1
InChIInChI=1S/C16H20N2O2/c1-12(19)14-5-6-15(9-17)16(8-14)18-7-3-4-13(10-18)11-20-2/h5-6,8,13H,3-4,7,10-11H2,1-2H3
InChIKeyLGQIQTKVPXJHQB-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.62
Rot. Bonds4

About 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile

4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile (PubChem CID 133454801) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
PubChem CID133454801
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
SMILESCOCC1CCCN(c2cc(C(C)=O)ccc2C#N)C1
InChIInChI=1S/C16H20N2O2/c1-12(19)14-5-6-15(9-17)16(8-14)18-7-3-4-13(10-18)11-20-2/h5-6,8,13H,3-4,7,10-11H2,1-2H3
InChIKeyLGQIQTKVPXJHQB-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133443326
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-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
4-amino-N-ethyl-3-[3-(methoxymethyl)piperidin-1-yl]benzamide
CID 106585831
4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 133443314
4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
CID 133304344
ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
CID 106588291
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 113343675

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile (CID 133454801) is 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile is COCC1CCCN(c2cc(C(C)=O)ccc2C#N)C1.
What is the InChIKey of 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile?
The InChIKey is LGQIQTKVPXJHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(19)14-5-6-15(9-17)16(8-14)18-7-3-4-13(10-18)11-20-2/h5-6,8,13H,3-4,7,10-11H2,1-2H3.
What are the key properties of 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile?
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133454801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).