(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one

C15H20N2O — CID 112708519

IUPAC(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCNCC2)c(C)c1
InChIInChI=1S/C15H20N2O/c1-12-3-4-14(13(2)11-12)5-6-15(18)17-9-7-16-8-10-17/h3-6,11,16H,7-10H2,1-2H3/b6-5+
InChIKeyVOZCHRUSXBPHJY-AATRIKPKSA-N
MW244.34 g/mol
LogP1.75
Rot. Bonds2

About (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one

(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 112708519) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID112708519
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCNCC2)c(C)c1
InChIInChI=1S/C15H20N2O/c1-12-3-4-14(13(2)11-12)5-6-15(18)17-9-7-16-8-10-17/h3-6,11,16H,7-10H2,1-2H3/b6-5+
InChIKeyVOZCHRUSXBPHJY-AATRIKPKSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.75
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

(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305566
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 24618178
tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86898749
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 46410011
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one (CID 112708519) is (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCNCC2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is VOZCHRUSXBPHJY-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-3-4-14(13(2)11-12)5-6-15(18)17-9-7-16-8-10-17/h3-6,11,16H,7-10H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 244.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 112708519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).