[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C25H28N2O5 — CID 16520042

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)oc2ccccc12
InChIInChI=1S/C25H28N2O5/c1-2-30-16-21-20-8-4-5-9-22(20)32-24(21)25(29)31-17-23(28)26-18-10-12-19(13-11-18)27-14-6-3-7-15-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,26,28)
InChIKeyTVFFSWSVIZGHCD-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.76
Rot. Bonds8

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 16520042) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID16520042
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)oc2ccccc12
InChIInChI=1S/C25H28N2O5/c1-2-30-16-21-20-8-4-5-9-22(20)32-24(21)25(29)31-17-23(28)26-18-10-12-19(13-11-18)27-14-6-3-7-15-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,26,28)
InChIKeyTVFFSWSVIZGHCD-UHFFFAOYSA-N
XLogP4.76
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520032
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 4832648
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2661314
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550857
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520047
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660962
[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552891
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16519960

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 16520042) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)oc2ccccc12.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is TVFFSWSVIZGHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-30-16-21-20-8-4-5-9-22(20)32-24(21)25(29)31-17-23(28)26-18-10-12-19(13-11-18)27-14-6-3-7-15-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16520042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).