3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride

C15H20BrClN2O2 — CID 73452795

IUPAC3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(C=CC(=O)N2CCN(C)CC2)cc1Br.Cl
InChIInChI=1S/C15H19BrN2O2.ClH/c1-17-7-9-18(10-8-17)15(19)6-4-12-3-5-14(20-2)13(16)11-12;/h3-6,11H,7-10H2,1-2H3;1H
InChIKeyZIMXOUXRDHGHBX-UHFFFAOYSA-N
MW375.69 g/mol
LogP2.67
Rot. Bonds3

About 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride

3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride (PubChem CID 73452795) has the molecular formula C15H20BrClN2O2 and a molecular weight of 375.69 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
PubChem CID73452795
Molecular FormulaC15H20BrClN2O2
Molecular Weight375.69 g/mol
Exact Mass374.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(C=CC(=O)N2CCN(C)CC2)cc1Br.Cl
InChIInChI=1S/C15H19BrN2O2.ClH/c1-17-7-9-18(10-8-17)15(19)6-4-12-3-5-14(20-2)13(16)11-12;/h3-6,11H,7-10H2,1-2H3;1H
InChIKeyZIMXOUXRDHGHBX-UHFFFAOYSA-N
XLogP2.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-methoxyimino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 158241009
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 89013625
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 93045933
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121032012
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride (CID 73452795) is 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride is COc1ccc(C=CC(=O)N2CCN(C)CC2)cc1Br.Cl.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is ZIMXOUXRDHGHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2.ClH/c1-17-7-9-18(10-8-17)15(19)6-4-12-3-5-14(20-2)13(16)11-12;/h3-6,11H,7-10H2,1-2H3;1H.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride?
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 375.69 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 73452795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).