1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone

C15H19Br2NO2 — CID 82701483

IUPAC1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCC(OCCBr)CC1
InChIInChI=1S/C15H19Br2NO2/c16-6-9-20-14-4-7-18(8-5-14)15(19)11-12-2-1-3-13(17)10-12/h1-3,10,14H,4-9,11H2
InChIKeyCCMOGAJQELDKQF-UHFFFAOYSA-N
MW405.13 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone

1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone (PubChem CID 82701483) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone
PubChem CID82701483
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC Name1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCC(OCCBr)CC1
InChIInChI=1S/C15H19Br2NO2/c16-6-9-20-14-4-7-18(8-5-14)15(19)11-12-2-1-3-13(17)10-12/h1-3,10,14H,4-9,11H2
InChIKeyCCMOGAJQELDKQF-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 53.39
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

2-(3-bromophenyl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82691138
2-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623852
2-(3-bromophenyl)-1-[3-(2-methoxyethoxy)azetidin-1-yl]ethanone
CID 71979960
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 79736993
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80677823
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone;hydrochloride
CID 86813278
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
2-(3-fluorophenyl)-1-[4-(2-phenylmethoxyethoxy)piperidin-1-yl]ethanone
CID 91907818
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone?
The IUPAC name of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone (CID 82701483) is 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone?
The canonical SMILES for 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone is O=C(Cc1cccc(Br)c1)N1CCC(OCCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone?
The InChIKey is CCMOGAJQELDKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c16-6-9-20-14-4-7-18(8-5-14)15(19)11-12-2-1-3-13(17)10-12/h1-3,10,14H,4-9,11H2.
What are the key properties of 1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone?
1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone has a molecular weight of 405.13 g/mol, XLogP of 3.39, 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-(3-bromophenyl)ethanone is sourced from PubChem (CID 82701483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).