3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one

C21H25N2O2+ — CID 4744598

IUPAC3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CC[NH+](CC=Cc3ccccc3)CC2)o1
InChIInChI=1S/C21H24N2O2/c1-18-9-10-20(25-18)11-12-21(24)23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19/h2-12H,13-17H2,1H3/p+1
InChIKeyVKLRPHYMHCTACO-UHFFFAOYSA-O
MW337.44 g/mol
LogP2.04
Rot. Bonds5

About 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one

3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 4744598) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID4744598
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Name3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CC[NH+](CC=Cc3ccccc3)CC2)o1
InChIInChI=1S/C21H24N2O2/c1-18-9-10-20(25-18)11-12-21(24)23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19/h2-12H,13-17H2,1H3/p+1
InChIKeyVKLRPHYMHCTACO-UHFFFAOYSA-O
XLogP2.04
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.04
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

1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
(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
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31348888
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
N-benzyl-2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 34436231
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 77003919
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one (CID 4744598) is 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CC[NH+](CC=Cc3ccccc3)CC2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is VKLRPHYMHCTACO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O2/c1-18-9-10-20(25-18)11-12-21(24)23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19/h2-12H,13-17H2,1H3/p+1.
What are the key properties of 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 337.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4744598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).