3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

C17H24N2O — CID 69021228

IUPAC3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)C=Cc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O/c1-3-10-18-11-13-19(14-12-18)17(20)9-8-16-7-5-4-6-15(16)2/h4-9H,3,10-14H2,1-2H3
InChIKeyQERRVSFBWUCFMF-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.56
Rot. Bonds4

About 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69021228) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69021228
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)C=Cc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O/c1-3-10-18-11-13-19(14-12-18)17(20)9-8-16-7-5-4-6-15(16)2/h4-9H,3,10-14H2,1-2H3
InChIKeyQERRVSFBWUCFMF-UHFFFAOYSA-N
XLogP2.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 144503557
(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255234
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 9298823
(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 89134605
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 113253546
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122346229
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (CID 69021228) is 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is CCCN1CCN(C(=O)C=Cc2ccccc2C)CC1.
What is the InChIKey of 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is QERRVSFBWUCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-10-18-11-13-19(14-12-18)17(20)9-8-16-7-5-4-6-15(16)2/h4-9H,3,10-14H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).