1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

C16H24N2O3 — CID 77003919

IUPAC1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCN(CC(C)(C)O)CC2)o1
InChIInChI=1S/C16H24N2O3/c1-13-4-5-14(21-13)6-7-15(19)18-10-8-17(9-11-18)12-16(2,3)20/h4-7,20H,8-12H2,1-3H3
InChIKeyRNWJLVVFGIBYQN-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.52
Rot. Bonds4

About 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 77003919) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID77003919
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCN(CC(C)(C)O)CC2)o1
InChIInChI=1S/C16H24N2O3/c1-13-4-5-14(21-13)6-7-15(19)18-10-8-17(9-11-18)12-16(2,3)20/h4-7,20H,8-12H2,1-3H3
InChIKeyRNWJLVVFGIBYQN-UHFFFAOYSA-N
XLogP1.52
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 102556517
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
(E)-3-(5-methylfuran-2-yl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 75534043
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31348888
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
N-benzyl-2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 34436231
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 77003919) is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CCN(CC(C)(C)O)CC2)o1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is RNWJLVVFGIBYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13-4-5-14(21-13)6-7-15(19)18-10-8-17(9-11-18)12-16(2,3)20/h4-7,20H,8-12H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 77003919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).