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

C16H28BrNO2 — CID 114459118

IUPAC1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone
SMILESO=C(CC1CCCCCC1)N1CCC(OCCBr)CC1
InChIInChI=1S/C16H28BrNO2/c17-9-12-20-15-7-10-18(11-8-15)16(19)13-14-5-3-1-2-4-6-14/h14-15H,1-13H2
InChIKeyBRTPTKQQZDAETP-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.75
Rot. Bonds5

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

1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone (PubChem CID 114459118) has the molecular formula C16H28BrNO2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone.

Molecular Properties

Compound Name1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone
PubChem CID114459118
Molecular FormulaC16H28BrNO2
Molecular Weight346.31 g/mol
Exact Mass345.13
IUPAC Name1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone
SMILESO=C(CC1CCCCCC1)N1CCC(OCCBr)CC1
InChIInChI=1S/C16H28BrNO2/c17-9-12-20-15-7-10-18(11-8-15)16(19)13-14-5-3-1-2-4-6-14/h14-15H,1-13H2
InChIKeyBRTPTKQQZDAETP-UHFFFAOYSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethoxy)piperidin-1-yl]-cyclobutylmethanone
CID 82701553
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methyloxolan-2-yl)methanone
CID 82701323
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylthiolan-2-yl)methanone
CID 82701555
1-(2-cyclohexylacetyl)piperidine-4-carboxylic acid
CID 43183394
1-[4-(aminomethyl)piperidin-1-yl]-2-cycloheptylethanone;hydrochloride
CID 119423614
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-cyclohexylethanone
CID 134029886
2-cyclohexyl-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 155469719
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
CID 106839467
2-cyclobutyl-1-[4-[[(3S)-oxolan-3-yl]methoxy]piperidin-1-yl]ethanone
CID 99782856
1-[4-(2-aminoacetyl)piperazin-1-yl]-2-cyclohexylethanone
CID 119313911
2-cyclohexyl-1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]ethanone
CID 119766987
2-cyclopentyl-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 121091445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone?
The IUPAC name of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone (CID 114459118) is 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone.
What is the SMILES notation for 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone?
The canonical SMILES for 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone is O=C(CC1CCCCCC1)N1CCC(OCCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone?
The InChIKey is BRTPTKQQZDAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrNO2/c17-9-12-20-15-7-10-18(11-8-15)16(19)13-14-5-3-1-2-4-6-14/h14-15H,1-13H2.
What are the key properties of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone?
1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone has a molecular weight of 346.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-cycloheptylethanone is sourced from PubChem (CID 114459118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).