(E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one

C13H17BrN2O2 — CID 75462938

IUPAC(E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CN(C)CCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H17BrN2O2/c1-10-9-15(2)7-8-16(10)13(17)6-4-11-3-5-12(14)18-11/h3-6,10H,7-9H2,1-2H3/b6-4+
InChIKeyZRLNNPMCWPVLFF-GQCTYLIASA-N
MW313.19 g/mol
LogP2.22
Rot. Bonds2

About (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 75462938) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID75462938
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CN(C)CCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H17BrN2O2/c1-10-9-15(2)7-8-16(10)13(17)6-4-11-3-5-12(14)18-11/h3-6,10H,7-9H2,1-2H3/b6-4+
InChIKeyZRLNNPMCWPVLFF-GQCTYLIASA-N
XLogP2.22
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-[3-(5-methyl-2-furyl)acryloyl]piperazine
CID 896582
CID 16195961
CID 16195961
1,4-Bis[3-(2-furyl)acryloyl]-2,5-dimethylpiperazine
CID 5371033
(3Z,5E)-3,5-Bis[(5-bromofuran-2-YL)methylidene]-1-(propan-2-YL)piperidin-4-one
CID 5781063
(E)-3-(5-bromofuran-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide chloride
CID 45107133
(E)-3-(5-bromofuran-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2319380
1-Acetyl-4-[(5-bromo-2-furyl)methyl]piperazine
CID 24079018
2-[(5-Bromofuran-2-yl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 45815820
2-[(5-Bromofuran-2-YL)methyl]-7-(dimethylamino)-3-methyl-octahydropyrrolo[1,2-A]pyrazin-4-one
CID 132428861
3-(5-bromofuran-2-yl)-N-cycloheptylprop-2-enamide
CID 4801136
5-((5-Bromo-2-furyl)methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 4090763
3-(5-bromo-2-furanyl)-N-[3-(4-morpholinyl)propyl]-2-propenamide
CID 4584334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one (CID 75462938) is (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one is CC1CN(C)CCN1C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ZRLNNPMCWPVLFF-GQCTYLIASA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10-9-15(2)7-8-16(10)13(17)6-4-11-3-5-12(14)18-11/h3-6,10H,7-9H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 313.19 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 75462938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).