(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one

C16H21BrN2O — CID 75439009

IUPAC(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccccc2Br)C(C)CN1C
InChIInChI=1S/C16H21BrN2O/c1-12-11-19(13(2)10-18(12)3)16(20)9-8-14-6-4-5-7-15(14)17/h4-9,12-13H,10-11H2,1-3H3/b9-8+
InChIKeyWKZMWPNBTNDJEW-CMDGGOBGSA-N
MW337.26 g/mol
LogP3.01
Rot. Bonds2

About (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 75439009) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID75439009
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccccc2Br)C(C)CN1C
InChIInChI=1S/C16H21BrN2O/c1-12-11-19(13(2)10-18(12)3)16(20)9-8-14-6-4-5-7-15(14)17/h4-9,12-13H,10-11H2,1-3H3/b9-8+
InChIKeyWKZMWPNBTNDJEW-CMDGGOBGSA-N
XLogP3.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one (CID 75439009) is (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccccc2Br)C(C)CN1C.
What is the InChIKey of (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is WKZMWPNBTNDJEW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12-11-19(13(2)10-18(12)3)16(20)9-8-14-6-4-5-7-15(14)17/h4-9,12-13H,10-11H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 337.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 75439009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).