(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

C16H20BrNO2 — CID 60743174

IUPAC(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Br)N1CCCCC1CCO
InChIInChI=1S/C16H20BrNO2/c17-15-7-2-1-5-13(15)8-9-16(20)18-11-4-3-6-14(18)10-12-19/h1-2,5,7-9,14,19H,3-4,6,10-12H2/b9-8+
InChIKeyCDIQWKPCVJQSPT-CMDGGOBGSA-N
MW338.25 g/mol
LogP3.23
Rot. Bonds4

About (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 60743174) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID60743174
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Br)N1CCCCC1CCO
InChIInChI=1S/C16H20BrNO2/c17-15-7-2-1-5-13(15)8-9-16(20)18-11-4-3-6-14(18)10-12-19/h1-2,5,7-9,14,19H,3-4,6,10-12H2/b9-8+
InChIKeyCDIQWKPCVJQSPT-CMDGGOBGSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009679
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
(E)-3-(4-fluorophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60741700
methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009540
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908365
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
N-[[1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073434
3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943987
2-chloro-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 43245490
(4-bromo-3-hydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103956467

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 60743174) is (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Br)N1CCCCC1CCO.
What is the InChIKey of (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CDIQWKPCVJQSPT-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-15-7-2-1-5-13(15)8-9-16(20)18-11-4-3-6-14(18)10-12-19/h1-2,5,7-9,14,19H,3-4,6,10-12H2/b9-8+.
What are the key properties of (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 338.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 60743174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).