1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride

C15H20ClFN2O — CID 126772425

IUPAC1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCC1CN(C(=O)C=Cc2cccc(F)c2)CC(C)N1.Cl
InChIInChI=1S/C15H19FN2O.ClH/c1-11-9-18(10-12(2)17-11)15(19)7-6-13-4-3-5-14(16)8-13;/h3-8,11-12,17H,9-10H2,1-2H3;1H
InChIKeyJRUMCTPPKSWZHK-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.47
Rot. Bonds2

About 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride

1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 126772425) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
PubChem CID126772425
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCC1CN(C(=O)C=Cc2cccc(F)c2)CC(C)N1.Cl
InChIInChI=1S/C15H19FN2O.ClH/c1-11-9-18(10-12(2)17-11)15(19)7-6-13-4-3-5-14(16)8-13;/h3-8,11-12,17H,9-10H2,1-2H3;1H
InChIKeyJRUMCTPPKSWZHK-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.47
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

1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 126782966
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102738505
(2R)-4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholine-2-carboxamide
CID 94371381
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride (CID 126772425) is 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride is CC1CN(C(=O)C=Cc2cccc(F)c2)CC(C)N1.Cl.
What is the InChIKey of 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is JRUMCTPPKSWZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O.ClH/c1-11-9-18(10-12(2)17-11)15(19)7-6-13-4-3-5-14(16)8-13;/h3-8,11-12,17H,9-10H2,1-2H3;1H.
What are the key properties of 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride?
1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 298.79 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 126772425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).