(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one

C16H20BrNO — CID 27511781

IUPAC(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO/c1-12-4-3-5-13(2)18(12)16(19)11-8-14-6-9-15(17)10-7-14/h6-13H,3-5H2,1-2H3/b11-8+/t12-,13+
InChIKeyOCINFMUKTHNZGE-YHDXHSTISA-N
MW322.25 g/mol
LogP4.25
Rot. Bonds2

About (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 27511781) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one
PubChem CID27511781
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO/c1-12-4-3-5-13(2)18(12)16(19)11-8-14-6-9-15(17)10-7-14/h6-13H,3-5H2,1-2H3/b11-8+/t12-,13+
InChIKeyOCINFMUKTHNZGE-YHDXHSTISA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233
1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742117
7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 77070180
1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 77015493
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 126782966
2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351345
3-(4-bromophenyl)-1-cyclohexylprop-2-en-1-one
CID 4000745
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one (CID 27511781) is (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one is C[C@@H]1CCC[C@H](C)N1C(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is OCINFMUKTHNZGE-YHDXHSTISA-N. The full InChI is InChI=1S/C16H20BrNO/c1-12-4-3-5-13(2)18(12)16(19)11-8-14-6-9-15(17)10-7-14/h6-13H,3-5H2,1-2H3/b11-8+/t12-,13+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 322.25 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 27511781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).