1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one

C13H18BrNO2 — CID 102961987

IUPAC1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2ccco2)CC1Br
InChIInChI=1S/C13H18BrNO2/c1-10-6-7-15(9-12(10)14)13(16)5-4-11-3-2-8-17-11/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyAQUWLLVFMALUOU-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.84
Rot. Bonds3

About 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one

1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one (PubChem CID 102961987) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one
PubChem CID102961987
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2ccco2)CC1Br
InChIInChI=1S/C13H18BrNO2/c1-10-6-7-15(9-12(10)14)13(16)5-4-11-3-2-8-17-11/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyAQUWLLVFMALUOU-UHFFFAOYSA-N
XLogP2.84
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 62062665
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 114509981
1-[3-(2-aminoethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 114802131
3-(furan-2-yl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 54923480
1-[3-(aminomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 55210563
2-[1-[3-(furan-2-yl)propanoyl]piperidin-3-yl]acetic acid
CID 62689381
1-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 86896760
N-[1-[1-[3-(furan-2-yl)propanoyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 128968158
1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25450628
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide
CID 79674928
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 110308243

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one (CID 102961987) is 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one is CC1CCN(C(=O)CCc2ccco2)CC1Br.
What is the InChIKey of 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one?
The InChIKey is AQUWLLVFMALUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10-6-7-15(9-12(10)14)13(16)5-4-11-3-2-8-17-11/h2-3,8,10,12H,4-7,9H2,1H3.
What are the key properties of 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one?
1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one has a molecular weight of 300.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 102961987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).