[4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate

C20H28N2O4 — CID 66797827

IUPAC[4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate
SMILESCOCCON1CCC(C#N)(OC(=O)Cc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C20H28N2O4/c1-15-11-16(2)18(17(3)12-15)13-19(23)26-20(14-21)5-7-22(8-6-20)25-10-9-24-4/h11-12H,5-10,13H2,1-4H3
InChIKeyUYCLUBCMJRGSRP-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.63
Rot. Bonds7

About [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate

[4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate (PubChem CID 66797827) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate.

Molecular Properties

Compound Name[4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate
PubChem CID66797827
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate
SMILESCOCCON1CCC(C#N)(OC(=O)Cc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C20H28N2O4/c1-15-11-16(2)18(17(3)12-15)13-19(23)26-20(14-21)5-7-22(8-6-20)25-10-9-24-4/h11-12H,5-10,13H2,1-4H3
InChIKeyUYCLUBCMJRGSRP-UHFFFAOYSA-N
XLogP2.63
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate?
The IUPAC name of [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate (CID 66797827) is [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate.
What is the SMILES notation for [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate?
The canonical SMILES for [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate is COCCON1CCC(C#N)(OC(=O)Cc2c(C)cc(C)cc2C)CC1.
What is the InChIKey of [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate?
The InChIKey is UYCLUBCMJRGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15-11-16(2)18(17(3)12-15)13-19(23)26-20(14-21)5-7-22(8-6-20)25-10-9-24-4/h11-12H,5-10,13H2,1-4H3.
What are the key properties of [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate?
[4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate has a molecular weight of 360.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-1-(2-methoxyethoxy)piperidin-4-yl] 2-(2,4,6-trimethylphenyl)acetate is sourced from PubChem (CID 66797827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).