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

C19H23BrN2O3 — CID 166412831

IUPAC1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCOCC2c2cccc(Br)c2)C1
InChIInChI=1S/C19H23BrN2O3/c1-2-18(23)21-8-4-6-15(12-21)19(24)22-9-10-25-13-17(22)14-5-3-7-16(20)11-14/h2-3,5,7,11,15,17H,1,4,6,8-10,12-13H2
InChIKeyRMCIQCZZFMKGPQ-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.77
Rot. Bonds3

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

1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166412831) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166412831
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCOCC2c2cccc(Br)c2)C1
InChIInChI=1S/C19H23BrN2O3/c1-2-18(23)21-8-4-6-15(12-21)19(24)22-9-10-25-13-17(22)14-5-3-7-16(20)11-14/h2-3,5,7,11,15,17H,1,4,6,8-10,12-13H2
InChIKeyRMCIQCZZFMKGPQ-UHFFFAOYSA-N
XLogP2.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.77
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

1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166413055
1-[3-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55983270
N-[3-(morpholine-4-carbonyl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411399
butyl 3-(3-bromophenyl)morpholine-4-carboxylate
CID 175710304
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 81128440
[2-(3-bromophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63007252
(3-aminocyclohexyl)-[2-(3-bromophenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119727217
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125148642
1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
CID 171509384
N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413013
[3-(3-bromophenyl)piperidin-1-yl]-(furan-2-yl)methanone
CID 84609797
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166412831) is 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCOCC2c2cccc(Br)c2)C1.
What is the InChIKey of 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RMCIQCZZFMKGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-2-18(23)21-8-4-6-15(12-21)19(24)22-9-10-25-13-17(22)14-5-3-7-16(20)11-14/h2-3,5,7,11,15,17H,1,4,6,8-10,12-13H2.
What are the key properties of 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 407.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166412831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).