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

C18H18BrN3O — CID 6004081

IUPAC(E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18BrN3O/c19-16-5-3-4-15(14-16)7-8-18(23)22-12-10-21(11-13-22)17-6-1-2-9-20-17/h1-9,14H,10-13H2/b8-7+
InChIKeyAIHWUIWUCOOPHK-BQYQJAHWSA-N
MW372.27 g/mol
LogP3.21
Rot. Bonds3

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

(E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6004081) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6004081
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name(E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18BrN3O/c19-16-5-3-4-15(14-16)7-8-18(23)22-12-10-21(11-13-22)17-6-1-2-9-20-17/h1-9,14H,10-13H2/b8-7+
InChIKeyAIHWUIWUCOOPHK-BQYQJAHWSA-N
XLogP3.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 6004081) is (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AIHWUIWUCOOPHK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18BrN3O/c19-16-5-3-4-15(14-16)7-8-18(23)22-12-10-21(11-13-22)17-6-1-2-9-20-17/h1-9,14H,10-13H2/b8-7+.
What are the key properties of (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 372.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6004081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).