1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one

C14H20BrNO2 — CID 80665660

IUPAC1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCCCC1CCBr
InChIInChI=1S/C14H20BrNO2/c15-9-8-12-4-1-2-10-16(12)14(17)7-6-13-5-3-11-18-13/h3,5,11-12H,1-2,4,6-10H2
InChIKeySTFKVJFKDBBERF-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.38
Rot. Bonds5

About 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one

1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 80665660) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
PubChem CID80665660
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCCCC1CCBr
InChIInChI=1S/C14H20BrNO2/c15-9-8-12-4-1-2-10-16(12)14(17)7-6-13-5-3-11-18-13/h3,5,11-12H,1-2,4,6-10H2
InChIKeySTFKVJFKDBBERF-UHFFFAOYSA-N
XLogP3.38
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2-bromoethyl)piperidin-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-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80659467
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80676066
3-(furan-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030540
1-[3-(furan-2-yl)propanoyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041818
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 80658927
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25388512
1-[(2R)-2-ethylpiperidin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 2374328
tert-butyl (2R)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-2-carboxylate
CID 80998556
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80505042
3-(furan-2-yl)-1-[3-(2-methoxyethyl)morpholin-4-yl]propan-1-one
CID 136544071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one (CID 80665660) is 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1CCCCC1CCBr.
What is the InChIKey of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is STFKVJFKDBBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-9-8-12-4-1-2-10-16(12)14(17)7-6-13-5-3-11-18-13/h3,5,11-12H,1-2,4,6-10H2.
What are the key properties of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one?
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 314.22 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 80665660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).