1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone

C16H28BrNO — CID 106839467

IUPAC1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
SMILESCC(Br)C1CCN(C(=O)CC2CCCCCC2)CC1
InChIInChI=1S/C16H28BrNO/c1-13(17)15-8-10-18(11-9-15)16(19)12-14-6-4-2-3-5-7-14/h13-15H,2-12H2,1H3
InChIKeyWZDPWIVSKMMQFO-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.37
Rot. Bonds3

About 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone

1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone (PubChem CID 106839467) has the molecular formula C16H28BrNO and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
PubChem CID106839467
Molecular FormulaC16H28BrNO
Molecular Weight330.31 g/mol
Exact Mass329.14
IUPAC Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
SMILESCC(Br)C1CCN(C(=O)CC2CCCCCC2)CC1
InChIInChI=1S/C16H28BrNO/c1-13(17)15-8-10-18(11-9-15)16(19)12-14-6-4-2-3-5-7-14/h13-15H,2-12H2,1H3
InChIKeyWZDPWIVSKMMQFO-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 155469719
2-cyclohexyl-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
CID 112537559
1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
CID 106839427
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
1-(2-cyclohexylacetyl)piperidine-4-carboxylic acid
CID 43183394
2-cyclohexyl-1-(3,3-dimethylazetidin-1-yl)ethanone
CID 170787386
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-cyclohexylethanone
CID 134029886
1-[4-(aminomethyl)piperidin-1-yl]-2-cycloheptylethanone;hydrochloride
CID 119423614
4-(1-bromoethyl)piperidine-1-carboxylic acid
CID 22936412
(3R)-3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-(5-cyclopropyl-1,2-oxazol-3-yl)butan-1-one
CID 158202581
1-[4-(2-aminoacetyl)piperazin-1-yl]-2-cyclohexylethanone
CID 119313911
2-cyclopentyl-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 121091445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone?
The IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone (CID 106839467) is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone.
What is the SMILES notation for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone?
The canonical SMILES for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone is CC(Br)C1CCN(C(=O)CC2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone?
The InChIKey is WZDPWIVSKMMQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrNO/c1-13(17)15-8-10-18(11-9-15)16(19)12-14-6-4-2-3-5-7-14/h13-15H,2-12H2,1H3.
What are the key properties of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone?
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone has a molecular weight of 330.31 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone is sourced from PubChem (CID 106839467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).