(6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone

C25H22BrNO3 — CID 22475170

IUPAC(6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1Br)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
InChIInChI=1S/C25H22BrNO3/c26-21-17-23-22(16-20(21)24(28)27-14-8-3-9-15-27)29-25(30-23,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2
InChIKeyVLWTYITXDDMXHO-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.75
Rot. Bonds3

About (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone

(6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone (PubChem CID 22475170) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
PubChem CID22475170
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Name(6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1Br)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
InChIInChI=1S/C25H22BrNO3/c26-21-17-23-22(16-20(21)24(28)27-14-8-3-9-15-27)29-25(30-23,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2
InChIKeyVLWTYITXDDMXHO-UHFFFAOYSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-fluoro-2-(4-fluorophenyl)-2-phenyl-1,3-benzodioxol-5-yl]-morpholin-4-ylmethanone
CID 10002398
[2-(2-chlorophenyl)-6-fluoro-2-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
CID 10412309
(2-bromo-5-iodophenyl)-piperidin-1-ylmethanone
CID 103988956
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
CID 22475100
[6-fluoro-2,2-bis(3-fluorophenyl)-1,3-benzodioxol-5-yl]-morpholin-4-ylmethanone
CID 22475107
(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10455267
[2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
CID 22475141
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
The IUPAC name of (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone (CID 22475170) is (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone is O=C(c1cc2c(cc1Br)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1.
What is the InChIKey of (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
The InChIKey is VLWTYITXDDMXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO3/c26-21-17-23-22(16-20(21)24(28)27-14-8-3-9-15-27)29-25(30-23,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2.
What are the key properties of (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
(6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone has a molecular weight of 464.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,2-diphenyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 22475170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).