1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one

C16H18BrNO2 — CID 171509384

IUPAC1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H18BrNO2/c1-2-16(20)18-8-6-13(7-9-18)15(19)11-12-4-3-5-14(17)10-12/h2-5,10,13H,1,6-9,11H2
InChIKeyZTGLHEOVNHBSGN-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.99
Rot. Bonds4

About 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171509384) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID171509384
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H18BrNO2/c1-2-16(20)18-8-6-13(7-9-18)15(19)11-12-4-3-5-14(17)10-12/h2-5,10,13H,1,6-9,11H2
InChIKeyZTGLHEOVNHBSGN-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.99
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

tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
2-(3-bromophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 65408782
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
2-(3-bromophenyl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82691138
1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 82701483
1-[3-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]propan-2-one
CID 158027048
1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166418634
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide
CID 166421492
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
2-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623852

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one (CID 171509384) is 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZTGLHEOVNHBSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-2-16(20)18-8-6-13(7-9-18)15(19)11-12-4-3-5-14(17)10-12/h2-5,10,13H,1,6-9,11H2.
What are the key properties of 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 336.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).