[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

C23H25N3O4 — CID 7762118

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H25N3O4/c1-17(30-21-11-5-18(15-24)6-12-21)23(28)29-16-22(27)25-19-7-9-20(10-8-19)26-13-3-2-4-14-26/h5-12,17H,2-4,13-14,16H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyFCAALRFVSDJZEM-KRWDZBQOSA-N
MW407.47 g/mol
LogP3.50
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7762118) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7762118
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H25N3O4/c1-17(30-21-11-5-18(15-24)6-12-21)23(28)29-16-22(27)25-19-7-9-20(10-8-19)26-13-3-2-4-14-26/h5-12,17H,2-4,13-14,16H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyFCAALRFVSDJZEM-KRWDZBQOSA-N
XLogP3.50
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.50
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-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-(4-ethylanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984171
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984058
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
N-(4-cyanophenyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 37221907
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984052
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983707
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487246

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7762118) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is FCAALRFVSDJZEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-17(30-21-11-5-18(15-24)6-12-21)23(28)29-16-22(27)25-19-7-9-20(10-8-19)26-13-3-2-4-14-26/h5-12,17H,2-4,13-14,16H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 407.47 g/mol, XLogP of 3.50, 7 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] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7762118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).