3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C13H18N2O2 — CID 4198718

IUPAC3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCN(C)CC2)o1
InChIInChI=1S/C13H18N2O2/c1-11-3-4-12(17-11)5-6-13(16)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3
InChIKeyXJLFUWIRZUPACR-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.38
Rot. Bonds2

About 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 4198718) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID4198718
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCN(C)CC2)o1
InChIInChI=1S/C13H18N2O2/c1-11-3-4-12(17-11)5-6-13(16)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3
InChIKeyXJLFUWIRZUPACR-UHFFFAOYSA-N
XLogP1.38
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.38
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

(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 77003919
(E)-3-(5-methylfuran-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 31421152
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
(E)-3-(5-methylfuran-2-yl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 75534043
(E)-3-(5-methylfuran-2-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674119
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 4198718) is 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CCN(C)CC2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is XJLFUWIRZUPACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11-3-4-12(17-11)5-6-13(16)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3.
What are the key properties of 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 4198718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).