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

C14H21N2O2+ — CID 4746082

IUPAC1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)C=Cc2ccc(C)o2)CC1
InChIInChI=1S/C14H20N2O2/c1-3-15-8-10-16(11-9-15)14(17)7-6-13-5-4-12(2)18-13/h4-7H,3,8-11H2,1-2H3/p+1
InChIKeyJDDDFGSICKRJDW-UHFFFAOYSA-O
MW249.33 g/mol
LogP0.35
Rot. Bonds3

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

1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 4746082) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID4746082
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCC[NH+]1CCN(C(=O)C=Cc2ccc(C)o2)CC1
InChIInChI=1S/C14H20N2O2/c1-3-15-8-10-16(11-9-15)14(17)7-6-13-5-4-12(2)18-13/h4-7H,3,8-11H2,1-2H3/p+1
InChIKeyJDDDFGSICKRJDW-UHFFFAOYSA-O
XLogP0.35
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 4744598
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 77003919
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
(E)-3-(5-methylfuran-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 31421152
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 2168516
(E)-3-(5-methylfuran-2-yl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 75534043

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 4746082) is 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is CC[NH+]1CCN(C(=O)C=Cc2ccc(C)o2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is JDDDFGSICKRJDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O2/c1-3-15-8-10-16(11-9-15)14(17)7-6-13-5-4-12(2)18-13/h4-7H,3,8-11H2,1-2H3/p+1.
What are the key properties of 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 249.33 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 4746082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).