[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate

C16H18N2O3 — CID 2380096

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H18N2O3/c1-12-6-8-18(9-7-12)15(19)11-21-16(20)14-4-2-13(10-17)3-5-14/h2-5,12H,6-9,11H2,1H3
InChIKeyGZUJIIUYEUJMHD-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.97
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2380096) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2380096
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H18N2O3/c1-12-6-8-18(9-7-12)15(19)11-21-16(20)14-4-2-13(10-17)3-5-14/h2-5,12H,6-9,11H2,1H3
InChIKeyGZUJIIUYEUJMHD-UHFFFAOYSA-N
XLogP1.97
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate 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

methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7716952
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2377946
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548847
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370489
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2387369
ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 52890363
ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
CID 2338003
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753277
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195508
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate (CID 2380096) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate is CC1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is GZUJIIUYEUJMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-6-8-18(9-7-12)15(19)11-21-16(20)14-4-2-13(10-17)3-5-14/h2-5,12H,6-9,11H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 286.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2380096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).