2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone

C28H29NO3 — CID 19034041

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCCC1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO3/c30-28(18-21-14-15-26-27(17-21)32-20-31-26)29-16-8-7-13-24(29)19-25(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,14-15,17,24-25H,7-8,13,16,18-20H2
InChIKeyREKCVQGSLUQUIY-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.56
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone (PubChem CID 19034041) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone
PubChem CID19034041
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCCC1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO3/c30-28(18-21-14-15-26-27(17-21)32-20-31-26)29-16-8-7-13-24(29)19-25(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,14-15,17,24-25H,7-8,13,16,18-20H2
InChIKeyREKCVQGSLUQUIY-UHFFFAOYSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,2-diphenylethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 22909573
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 79540297
2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
CID 79540436
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
CID 86911654
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95323061
2-phenyl-1-[2-(3-phenylprop-2-enyl)piperidin-1-yl]ethanone
CID 54418313
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone (CID 19034041) is 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCCCC1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone?
The InChIKey is REKCVQGSLUQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c30-28(18-21-14-15-26-27(17-21)32-20-31-26)29-16-8-7-13-24(29)19-25(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,14-15,17,24-25H,7-8,13,16,18-20H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone has a molecular weight of 427.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 19034041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).