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

C21H22BrNO — CID 175477502

IUPAC3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO/c22-20-9-7-19(8-10-20)21(24)11-6-17-12-14-23(15-13-17)16-18-4-2-1-3-5-18/h1-11,17H,12-16H2
InChIKeyLTRMMSNJTDITNF-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.10
Rot. Bonds5

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

3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one (PubChem CID 175477502) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
PubChem CID175477502
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO/c22-20-9-7-19(8-10-20)21(24)11-6-17-12-14-23(15-13-17)16-18-4-2-1-3-5-18/h1-11,17H,12-16H2
InChIKeyLTRMMSNJTDITNF-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.10
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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Related Compounds

(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one
CID 70281720
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide
CID 70141428
N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 175366667
3-(1-benzylpiperidin-4-yl)-1-[4-[(7-fluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]prop-2-en-1-one
CID 57035007
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
(E)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 70282036
(E)-5-(1-benzylpiperidin-4-yl)-2,2-difluoro-1-phenylpent-4-en-1-one
CID 166444954
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
[(E)-2-(1-benzylpiperidin-4-yl)ethenoxy]-hydroxy-oxophosphanium
CID 175036276
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one (CID 175477502) is 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one is O=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is LTRMMSNJTDITNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO/c22-20-9-7-19(8-10-20)21(24)11-6-17-12-14-23(15-13-17)16-18-4-2-1-3-5-18/h1-11,17H,12-16H2.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one?
3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 384.32 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 175477502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).