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

C19H28N2O3 — CID 102556517

IUPAC(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCN(CC(C)(C)O)CC2)o1
InChIInChI=1S/C19H28N2O3/c1-14-12-16(14)17-6-4-15(24-17)5-7-18(22)21-10-8-20(9-11-21)13-19(2,3)23/h4-7,14,16,23H,8-13H2,1-3H3/b7-5+
InChIKeyJWJNKETWTRMRLW-FNORWQNLSA-N
MW332.44 g/mol
LogP2.33
Rot. Bonds5

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

(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (PubChem CID 102556517) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
PubChem CID102556517
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCN(CC(C)(C)O)CC2)o1
InChIInChI=1S/C19H28N2O3/c1-14-12-16(14)17-6-4-15(24-17)5-7-18(22)21-10-8-20(9-11-21)13-19(2,3)23/h4-7,14,16,23H,8-13H2,1-3H3/b7-5+
InChIKeyJWJNKETWTRMRLW-FNORWQNLSA-N
XLogP2.33
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (CID 102556517) is (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is CC1CC1c1ccc(/C=C/C(=O)N2CCN(CC(C)(C)O)CC2)o1.
What is the InChIKey of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is JWJNKETWTRMRLW-FNORWQNLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-12-16(14)17-6-4-15(24-17)5-7-18(22)21-10-8-20(9-11-21)13-19(2,3)23/h4-7,14,16,23H,8-13H2,1-3H3/b7-5+.
What are the key properties of (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 102556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).