2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

C22H27N3O — CID 109004538

IUPAC2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H27N3O/c1-19-8-5-6-12-21(19)23-18-22(26)25-16-14-24(15-17-25)13-7-11-20-9-3-2-4-10-20/h2-12,23H,13-18H2,1H3/b11-7+
InChIKeyOGDLKELUMMGQQT-YRNVUSSQSA-N
MW349.48 g/mol
LogP3.26
Rot. Bonds6

About 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (PubChem CID 109004538) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
PubChem CID109004538
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H27N3O/c1-19-8-5-6-12-21(19)23-18-22(26)25-16-14-24(15-17-25)13-7-11-20-9-3-2-4-10-20/h2-12,23H,13-18H2,1H3/b11-7+
InChIKeyOGDLKELUMMGQQT-YRNVUSSQSA-N
XLogP3.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxyanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 109004575
methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate
CID 109004587
2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzonitrile
CID 109004597
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029979
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
CID 110414418
N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]propane-1-sulfonamide
CID 112994586
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
2-(4-methylphenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]acetamide
CID 112994575
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (CID 109004538) is 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is Cc1ccccc1NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The InChIKey is OGDLKELUMMGQQT-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H27N3O/c1-19-8-5-6-12-21(19)23-18-22(26)25-16-14-24(15-17-25)13-7-11-20-9-3-2-4-10-20/h2-12,23H,13-18H2,1H3/b11-7+.
What are the key properties of 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109004538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).