3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride

C15H20BrClN2O — CID 126782966

IUPAC3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
SMILESCC1CN(C(=O)C=Cc2ccc(Br)cc2)CC(C)N1.Cl
InChIInChI=1S/C15H19BrN2O.ClH/c1-11-9-18(10-12(2)17-11)15(19)8-5-13-3-6-14(16)7-4-13;/h3-8,11-12,17H,9-10H2,1-2H3;1H
InChIKeyHRJUZQXXRWRSPX-UHFFFAOYSA-N
MW359.70 g/mol
LogP3.09
Rot. Bonds2

About 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride

3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride (PubChem CID 126782966) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
PubChem CID126782966
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
SMILESCC1CN(C(=O)C=Cc2ccc(Br)cc2)CC(C)N1.Cl
InChIInChI=1S/C15H19BrN2O.ClH/c1-11-9-18(10-12(2)17-11)15(19)8-5-13-3-6-14(16)7-4-13;/h3-8,11-12,17H,9-10H2,1-2H3;1H
InChIKeyHRJUZQXXRWRSPX-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.09
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

4-[3-(5-Bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 2450523
3-(4-bromophenyl)-N-cycloheptylacrylamide
CID 844356
4-(3-(4-Bromophenyl)acryloyl)piperazin-2-one
CID 2542241
(2E)-3-(4-bromophenyl)-N-(4-methylpiperazinyl)prop-2-enamide
CID 6023602
(S,E)-3-(2-bromobenzylidene)-6-methylpiperazine-2,5-dione
CID 6581795
3-(4-bromophenyl)-N-isopentylacrylamide
CID 1744325
(2E)-3-(4-bromophenyl)-1-(4-ethylpiperazinyl)prop-2-en-1-one
CID 898463
1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one
CID 73330407
(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one
CID 73330409
(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73330410
Cinnamamide, 4-bromo-N-cyclopropyl-alpha,beta-dimethyl-, (E)-
CID 3033175
Cinnamamide, N-allyl-4-bromo-alpha,beta-dimethyl-, (E)-
CID 3033178

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride (CID 126782966) is 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride is CC1CN(C(=O)C=Cc2ccc(Br)cc2)CC(C)N1.Cl.
What is the InChIKey of 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is HRJUZQXXRWRSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O.ClH/c1-11-9-18(10-12(2)17-11)15(19)8-5-13-3-6-14(16)7-4-13;/h3-8,11-12,17H,9-10H2,1-2H3;1H.
What are the key properties of 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 359.70 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 126782966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).