(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione

C21H28N2O2 — CID 150928682

IUPAC(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione
SMILESCN1CCN(C(=O)/C=C/C(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C21H28N2O2/c1-22-13-15-23(16-14-22)21(25)12-11-20(24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3/b12-11+
InChIKeyLFOFYPUJJAUCAD-VAWYXSNFSA-N
MW340.47 g/mol
LogP3.25
Rot. Bonds4

About (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione

(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione (PubChem CID 150928682) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione
PubChem CID150928682
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione
SMILESCN1CCN(C(=O)/C=C/C(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C21H28N2O2/c1-22-13-15-23(16-14-22)21(25)12-11-20(24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3/b12-11+
InChIKeyLFOFYPUJJAUCAD-VAWYXSNFSA-N
XLogP3.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione (CID 150928682) is (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione is CN1CCN(C(=O)/C=C/C(=O)c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione?
The InChIKey is LFOFYPUJJAUCAD-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-22-13-15-23(16-14-22)21(25)12-11-20(24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione?
(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione has a molecular weight of 340.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 150928682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).