[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C20H21IN2O4 — CID 55417367

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(I)o1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21IN2O4/c1-15(26-19(24)10-8-17-7-9-18(21)27-17)20(25)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3/b10-8+
InChIKeyXEYKCDGXHGWRNU-CSKARUKUSA-N
MW480.30 g/mol
LogP3.18
Rot. Bonds5

About [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55417367) has the molecular formula C20H21IN2O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55417367
Molecular FormulaC20H21IN2O4
Molecular Weight480.30 g/mol
Exact Mass480.05
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(I)o1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21IN2O4/c1-15(26-19(24)10-8-17-7-9-18(21)27-17)20(25)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3/b10-8+
InChIKeyXEYKCDGXHGWRNU-CSKARUKUSA-N
XLogP3.18
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 46623255
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55524730
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55421358
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 3-methylfuran-2-carboxylate
CID 25340897
[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] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 47011606
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796371
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4786510
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419490

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55417367) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(I)o1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is XEYKCDGXHGWRNU-CSKARUKUSA-N. The full InChI is InChI=1S/C20H21IN2O4/c1-15(26-19(24)10-8-17-7-9-18(21)27-17)20(25)23-13-11-22(12-14-23)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3/b10-8+.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 480.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55417367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).