3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one

C20H27BrN2O2 — CID 69023087

IUPAC3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1C=CC(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H27BrN2O2/c1-2-25-19-9-8-17(21)15-16(19)7-10-20(24)23-13-11-22(12-14-23)18-5-3-4-6-18/h7-10,15,18H,2-6,11-14H2,1H3
InChIKeyJGXWWPZHNIFUPX-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.95
Rot. Bonds5

About 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one

3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69023087) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69023087
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1C=CC(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H27BrN2O2/c1-2-25-19-9-8-17(21)15-16(19)7-10-20(24)23-13-11-22(12-14-23)18-5-3-4-6-18/h7-10,15,18H,2-6,11-14H2,1H3
InChIKeyJGXWWPZHNIFUPX-UHFFFAOYSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.95
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

(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 19185267
3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 69021660
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774520
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
(E)-N-(4-bromo-2-chlorophenyl)-3-(5-bromo-2-ethoxyphenyl)prop-2-enamide
CID 53267913
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (CID 69023087) is 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one is CCOc1ccc(Br)cc1C=CC(=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JGXWWPZHNIFUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-2-25-19-9-8-17(21)15-16(19)7-10-20(24)23-13-11-22(12-14-23)18-5-3-4-6-18/h7-10,15,18H,2-6,11-14H2,1H3.
What are the key properties of 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 407.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69023087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).