2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

C28H36N2O4 — CID 42499454

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccc(-c3ccc4c(c3)OCO4)cc2CN2CCC[C@H](C)C2)CC1
InChIInChI=1S/C28H36N2O4/c1-20-9-12-30(13-10-20)28(31)18-32-25-7-5-22(23-6-8-26-27(15-23)34-19-33-26)14-24(25)17-29-11-3-4-21(2)16-29/h5-8,14-15,20-21H,3-4,9-13,16-19H2,1-2H3/t21-/m0/s1
InChIKeyLJRWWHHTGBCPJR-NRFANRHFSA-N
MW464.61 g/mol
LogP4.95
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 42499454) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID42499454
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccc(-c3ccc4c(c3)OCO4)cc2CN2CCC[C@H](C)C2)CC1
InChIInChI=1S/C28H36N2O4/c1-20-9-12-30(13-10-20)28(31)18-32-25-7-5-22(23-6-8-26-27(15-23)34-19-33-26)14-24(25)17-29-11-3-4-21(2)16-29/h5-8,14-15,20-21H,3-4,9-13,16-19H2,1-2H3/t21-/m0/s1
InChIKeyLJRWWHHTGBCPJR-NRFANRHFSA-N
XLogP4.95
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26358192
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 45212521
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 45225262
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 20906173
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 137338739
1-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 94929566
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (CID 42499454) is 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)COc2ccc(-c3ccc4c(c3)OCO4)cc2CN2CCC[C@H](C)C2)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is LJRWWHHTGBCPJR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-20-9-12-30(13-10-20)28(31)18-32-25-7-5-22(23-6-8-26-27(15-23)34-19-33-26)14-24(25)17-29-11-3-4-21(2)16-29/h5-8,14-15,20-21H,3-4,9-13,16-19H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 464.61 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 42499454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).