2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone

C25H32N2O4 — CID 131944264

IUPAC2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCC(c1ccc2c(c1)OCCO2)N(C)Cc1ccccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-19(20-10-11-23-24(16-20)30-15-14-29-23)26(2)17-21-8-4-5-9-22(21)31-18-25(28)27-12-6-3-7-13-27/h4-5,8-11,16,19H,3,6-7,12-15,17-18H2,1-2H3
InChIKeyIOGSDYFPJBSWFZ-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.04
Rot. Bonds7

About 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone

2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 131944264) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID131944264
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCC(c1ccc2c(c1)OCCO2)N(C)Cc1ccccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-19(20-10-11-23-24(16-20)30-15-14-29-23)26(2)17-21-8-4-5-9-22(21)31-18-25(28)27-12-6-3-7-13-27/h4-5,8-11,16,19H,3,6-7,12-15,17-18H2,1-2H3
InChIKeyIOGSDYFPJBSWFZ-UHFFFAOYSA-N
XLogP4.04
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
2-[2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 131949652
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
2-[2-(aminomethyl)phenoxy]-1-(1,4-oxazepan-4-yl)ethanone
CID 55154462
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
2-[4-[[methyl-[(1R)-1-pyridin-4-ylethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 99927298
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one
CID 110374420
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 131944264) is 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone is CC(c1ccc2c(c1)OCCO2)N(C)Cc1ccccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is IOGSDYFPJBSWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-19(20-10-11-23-24(16-20)30-15-14-29-23)26(2)17-21-8-4-5-9-22(21)31-18-25(28)27-12-6-3-7-13-27/h4-5,8-11,16,19H,3,6-7,12-15,17-18H2,1-2H3.
What are the key properties of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 424.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 131944264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).