[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C22H23N3O5 — CID 55417899

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H23N3O5/c1-17(30-21(26)12-9-18-7-10-20(11-8-18)25(28)29)22(27)24-15-13-23(14-16-24)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3/b12-9+
InChIKeySLJWWYGMNINJSL-FMIVXFBMSA-N
MW409.44 g/mol
LogP2.89
Rot. Bonds6

About [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 55417899) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID55417899
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H23N3O5/c1-17(30-21(26)12-9-18-7-10-20(11-8-18)25(28)29)22(27)24-15-13-23(14-16-24)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3/b12-9+
InChIKeySLJWWYGMNINJSL-FMIVXFBMSA-N
XLogP2.89
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852611
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 46623255
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55417367
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852595
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55421358
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
(E)-3-(4-ethoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922087
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860595
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55526389
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 55417899) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is SLJWWYGMNINJSL-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-17(30-21(26)12-9-18-7-10-20(11-8-18)25(28)29)22(27)24-15-13-23(14-16-24)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3/b12-9+.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 409.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 55417899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).