(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one

C17H23BrN2O — CID 73330410

IUPAC(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCC(C)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H23BrN2O/c1-3-14(2)19-10-12-20(13-11-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9,14H,3,10-13H2,1-2H3/b9-6+
InChIKeyCPPQQBDODKHBIF-RMKNXTFCSA-N
MW351.29 g/mol
LogP3.40
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 73330410) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID73330410
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCC(C)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H23BrN2O/c1-3-14(2)19-10-12-20(13-11-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9,14H,3,10-13H2,1-2H3/b9-6+
InChIKeyCPPQQBDODKHBIF-RMKNXTFCSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.40
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-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 73330410) is (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one is CCC(C)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is CPPQQBDODKHBIF-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-3-14(2)19-10-12-20(13-11-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9,14H,3,10-13H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 351.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(4-butan-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 73330410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).