[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate

C20H28N2O3 — CID 2351114

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H28N2O3/c23-19(15-25-20(24)16-7-3-1-4-8-16)21-17-9-11-18(12-10-17)22-13-5-2-6-14-22/h9-12,16H,1-8,13-15H2,(H,21,23)
InChIKeyVIGALXYLSBVOPL-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.74
Rot. Bonds5

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate (PubChem CID 2351114) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate
PubChem CID2351114
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H28N2O3/c23-19(15-25-20(24)16-7-3-1-4-8-16)21-17-9-11-18(12-10-17)22-13-5-2-6-14-22/h9-12,16H,1-8,13-15H2,(H,21,23)
InChIKeyVIGALXYLSBVOPL-UHFFFAOYSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate (CID 2351114) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate?
The InChIKey is VIGALXYLSBVOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(15-25-20(24)16-7-3-1-4-8-16)21-17-9-11-18(12-10-17)22-13-5-2-6-14-22/h9-12,16H,1-8,13-15H2,(H,21,23).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2351114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).