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

C15H17BrN2O2 — CID 6211966

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H17BrN2O2/c1-12(19)17-8-10-18(11-9-17)15(20)7-4-13-2-5-14(16)6-3-13/h2-7H,8-11H2,1H3/b7-4+
InChIKeyRXHFMMLHCWYHKG-QPJJXVBHSA-N
MW337.22 g/mol
LogP2.15
Rot. Bonds2

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

(E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (PubChem CID 6211966) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
PubChem CID6211966
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H17BrN2O2/c1-12(19)17-8-10-18(11-9-17)15(20)7-4-13-2-5-14(16)6-3-13/h2-7H,8-11H2,1H3/b7-4+
InChIKeyRXHFMMLHCWYHKG-QPJJXVBHSA-N
XLogP2.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.15
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)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (CID 6211966) is (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is RXHFMMLHCWYHKG-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-12(19)17-8-10-18(11-9-17)15(20)7-4-13-2-5-14(16)6-3-13/h2-7H,8-11H2,1H3/b7-4+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 337.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 6211966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).