2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone

C25H31NO5 — CID 55514344

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone
SMILESCCc1cccc(OCC(O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C25H31NO5/c1-2-18-4-3-5-22(14-18)31-17-21(27)16-26-10-8-19(9-11-26)25(28)20-6-7-23-24(15-20)30-13-12-29-23/h3-7,14-15,19,21,27H,2,8-13,16-17H2,1H3
InChIKeyOYFLNNPSJSNEKF-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.35
Rot. Bonds8

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone (PubChem CID 55514344) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone
PubChem CID55514344
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone
SMILESCCc1cccc(OCC(O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C25H31NO5/c1-2-18-4-3-5-22(14-18)31-17-21(27)16-26-10-8-19(9-11-26)25(28)20-6-7-23-24(15-20)30-13-12-29-23/h3-7,14-15,19,21,27H,2,8-13,16-17H2,1H3
InChIKeyOYFLNNPSJSNEKF-UHFFFAOYSA-N
XLogP3.35
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 134051167
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(3-fluorophenoxy)ethyl]piperidin-4-yl]methanone
CID 55648666
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 87022270
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
CID 18778135
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 25474147
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol
CID 4555412

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone (CID 55514344) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone is CCc1cccc(OCC(O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone?
The InChIKey is OYFLNNPSJSNEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-2-18-4-3-5-22(14-18)31-17-21(27)16-26-10-8-19(9-11-26)25(28)20-6-7-23-24(15-20)30-13-12-29-23/h3-7,14-15,19,21,27H,2,8-13,16-17H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone has a molecular weight of 425.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(3-ethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55514344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).