3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C14H17BrN2O — CID 78583442

IUPAC3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O/c1-16-7-9-17(10-8-16)14(18)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3
InChIKeyMVXOBTZEBVGFDJ-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.24
Rot. Bonds2

About 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 78583442) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID78583442
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O/c1-16-7-9-17(10-8-16)14(18)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3
InChIKeyMVXOBTZEBVGFDJ-UHFFFAOYSA-N
XLogP2.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.24
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

(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 76990237
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205098
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904
2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 170157097
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
CID 72696376
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 78583442) is 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)C=Cc2cccc(Br)c2)CC1.
What is the InChIKey of 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is MVXOBTZEBVGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-16-7-9-17(10-8-16)14(18)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 309.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 78583442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).