[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate

C22H23FN2O3 — CID 3526016

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H23FN2O3/c23-18-7-4-17(5-8-18)6-13-22(27)28-16-21(26)24-19-9-11-20(12-10-19)25-14-2-1-3-15-25/h4-13H,1-3,14-16H2,(H,24,26)
InChIKeyVPPWBDNDZKDCQW-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.01
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 3526016) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
PubChem CID3526016
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H23FN2O3/c23-18-7-4-17(5-8-18)6-13-22(27)28-16-21(26)24-19-9-11-20(12-10-19)25-14-2-1-3-15-25/h4-13H,1-3,14-16H2,(H,24,26)
InChIKeyVPPWBDNDZKDCQW-UHFFFAOYSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200387
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7835235
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate (CID 3526016) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VPPWBDNDZKDCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c23-18-7-4-17(5-8-18)6-13-22(27)28-16-21(26)24-19-9-11-20(12-10-19)25-14-2-1-3-15-25/h4-13H,1-3,14-16H2,(H,24,26).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 382.44 g/mol, XLogP of 4.01, 6 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] 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 3526016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).