1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione

C24H28N2O2 — CID 110414418

IUPAC1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H28N2O2/c1-20-8-5-6-12-22(20)23(27)13-14-24(28)26-18-16-25(17-19-26)15-7-11-21-9-3-2-4-10-21/h2-12H,13-19H2,1H3/b11-7+
InChIKeyLSXPTTUBRRAVNN-YRNVUSSQSA-N
MW376.50 g/mol
LogP3.82
Rot. Bonds7

About 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione

1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 110414418) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
PubChem CID110414418
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H28N2O2/c1-20-8-5-6-12-22(20)23(27)13-14-24(28)26-18-16-25(17-19-26)15-7-11-21-9-3-2-4-10-21/h2-12H,13-19H2,1H3/b11-7+
InChIKeyLSXPTTUBRRAVNN-YRNVUSSQSA-N
XLogP3.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004538
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
1-[(2-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377377
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
N-cyclopropyl-N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]methanesulfonamide
CID 113136310
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione (CID 110414418) is 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione is Cc1ccccc1C(=O)CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is LSXPTTUBRRAVNN-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-20-8-5-6-12-22(20)23(27)13-14-24(28)26-18-16-25(17-19-26)15-7-11-21-9-3-2-4-10-21/h2-12H,13-19H2,1H3/b11-7+.
What are the key properties of 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione?
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 376.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110414418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).