1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone

C22H23Br2NO2 — CID 22719915

IUPAC1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
SMILESCN1C(CC(=O)c2ccc(Br)cc2)CCCC1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H23Br2NO2/c1-25-19(13-21(26)15-5-9-17(23)10-6-15)3-2-4-20(25)14-22(27)16-7-11-18(24)12-8-16/h5-12,19-20H,2-4,13-14H2,1H3
InChIKeySLGFZUIPNSAILB-UHFFFAOYSA-N
MW493.24 g/mol
LogP5.91
Rot. Bonds6

About 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone

1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone (PubChem CID 22719915) has the molecular formula C22H23Br2NO2 and a molecular weight of 493.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
PubChem CID22719915
Molecular FormulaC22H23Br2NO2
Molecular Weight493.24 g/mol
Exact Mass491.01
IUPAC Name1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
SMILESCN1C(CC(=O)c2ccc(Br)cc2)CCCC1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H23Br2NO2/c1-25-19(13-21(26)15-5-9-17(23)10-6-15)3-2-4-20(25)14-22(27)16-7-11-18(24)12-8-16/h5-12,19-20H,2-4,13-14H2,1H3
InChIKeySLGFZUIPNSAILB-UHFFFAOYSA-N
XLogP5.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.24
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone (CID 22719915) is 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone is CN1C(CC(=O)c2ccc(Br)cc2)CCCC1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone?
The InChIKey is SLGFZUIPNSAILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2NO2/c1-25-19(13-21(26)15-5-9-17(23)10-6-15)3-2-4-20(25)14-22(27)16-7-11-18(24)12-8-16/h5-12,19-20H,2-4,13-14H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone?
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone has a molecular weight of 493.24 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone is sourced from PubChem (CID 22719915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).