1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone

C21H23NO3 — CID 155273026

IUPAC1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(CCCc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C21H23NO3/c1-15(23)17-5-6-18-13-22(14-19(18)12-17)8-2-3-16-4-7-20-21(11-16)25-10-9-24-20/h4-7,11-12H,2-3,8-10,13-14H2,1H3
InChIKeyDBLCELHWKPTQPM-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone

1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone (PubChem CID 155273026) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone
PubChem CID155273026
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(CCCc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C21H23NO3/c1-15(23)17-5-6-18-13-22(14-19(18)12-17)8-2-3-16-4-7-20-21(11-16)25-10-9-24-20/h4-7,11-12H,2-3,8-10,13-14H2,1H3
InChIKeyDBLCELHWKPTQPM-UHFFFAOYSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone with MolForge

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Related Compounds

1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3-methylazetidine
CID 144811231
3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 155273037
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 82164019
2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 82164001
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-2,6-dione
CID 63788370
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]imidazolidin-4-one
CID 167940830
2-[3-(3,4-dichlorophenyl)propyl]-5-methyl-1,3-dihydroisoindole
CID 137448596

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone?
The IUPAC name of 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone (CID 155273026) is 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone?
The canonical SMILES for 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone is CC(=O)c1ccc2c(c1)CN(CCCc1ccc3c(c1)OCCO3)C2.
What is the InChIKey of 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone?
The InChIKey is DBLCELHWKPTQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15(23)17-5-6-18-13-22(14-19(18)12-17)8-2-3-16-4-7-20-21(11-16)25-10-9-24-20/h4-7,11-12H,2-3,8-10,13-14H2,1H3.
What are the key properties of 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone?
1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone has a molecular weight of 337.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone is sourced from PubChem (CID 155273026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).