3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one

C26H25NO4 — CID 18735551

IUPAC3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
SMILESCOc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C26H25NO4/c1-29-21-10-7-19(8-11-21)22-15-27(14-18-5-3-2-4-6-18)16-23(26(22)28)20-9-12-24-25(13-20)31-17-30-24/h2-13,22-23H,14-17H2,1H3
InChIKeyZWMDUMCJYPMOQW-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.38
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one

3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one (PubChem CID 18735551) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
PubChem CID18735551
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
SMILESCOc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C26H25NO4/c1-29-21-10-7-19(8-11-21)22-15-27(14-18-5-3-2-4-6-18)16-23(26(22)28)20-9-12-24-25(13-20)31-17-30-24/h2-13,22-23H,14-17H2,1H3
InChIKeyZWMDUMCJYPMOQW-UHFFFAOYSA-N
XLogP4.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317
(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol
CID 102380548
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10744041
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 133135143
6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 15690617
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
CID 56996279
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
CID 162273615
CID 162273615
(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 95052455
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 22872125
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one (CID 18735551) is 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one is COc1ccc(C2CN(Cc3ccccc3)CC(c3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one?
The InChIKey is ZWMDUMCJYPMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-29-21-10-7-19(8-11-21)22-15-27(14-18-5-3-2-4-6-18)16-23(26(22)28)20-9-12-24-25(13-20)31-17-30-24/h2-13,22-23H,14-17H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one?
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one has a molecular weight of 415.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one is sourced from PubChem (CID 18735551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).