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

C24H25N3O4 — CID 46623255

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OCC#N)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H25N3O4/c1-19(24(29)27-16-14-26(15-17-27)21-5-3-2-4-6-21)31-23(28)12-9-20-7-10-22(11-8-20)30-18-13-25/h2-12,19H,14-18H2,1H3/b12-9+
InChIKeySPZIQITUMOCFLS-FMIVXFBMSA-N
MW419.48 g/mol
LogP2.88
Rot. Bonds7

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

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 46623255) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID46623255
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OCC#N)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H25N3O4/c1-19(24(29)27-16-14-26(15-17-27)21-5-3-2-4-6-21)31-23(28)12-9-20-7-10-22(11-8-20)30-18-13-25/h2-12,19H,14-18H2,1H3/b12-9+
InChIKeySPZIQITUMOCFLS-FMIVXFBMSA-N
XLogP2.88
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55417899
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55526389
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55417367
[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42979297
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42978023
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55421358
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419490
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 78768429
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7716147
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 46623255) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is CC(OC(=O)/C=C/c1ccc(OCC#N)cc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is SPZIQITUMOCFLS-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-19(24(29)27-16-14-26(15-17-27)21-5-3-2-4-6-21)31-23(28)12-9-20-7-10-22(11-8-20)30-18-13-25/h2-12,19H,14-18H2,1H3/b12-9+.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 419.48 g/mol, XLogP of 2.88, 7 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-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 46623255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).