1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone

C22H30N2O4 — CID 78820478

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone
SMILESCCCN(CCO)CC(=O)c1cc(C)n(CC2COc3ccccc3O2)c1C
InChIInChI=1S/C22H30N2O4/c1-4-9-23(10-11-25)14-20(26)19-12-16(2)24(17(19)3)13-18-15-27-21-7-5-6-8-22(21)28-18/h5-8,12,18,25H,4,9-11,13-15H2,1-3H3
InChIKeyAHLUXPZIVIVTHK-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.83
Rot. Bonds9

About 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone (PubChem CID 78820478) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone
PubChem CID78820478
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone
SMILESCCCN(CCO)CC(=O)c1cc(C)n(CC2COc3ccccc3O2)c1C
InChIInChI=1S/C22H30N2O4/c1-4-9-23(10-11-25)14-20(26)19-12-16(2)24(17(19)3)13-18-15-27-21-7-5-6-8-22(21)28-18/h5-8,12,18,25H,4,9-11,13-15H2,1-3H3
InChIKeyAHLUXPZIVIVTHK-UHFFFAOYSA-N
XLogP2.83
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 112798546
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
CID 8828239
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503363
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenoxy)ethanone
CID 7892104
N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2123951
[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909679
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 25391824
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
CID 4031784

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone (CID 78820478) is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone is CCCN(CCO)CC(=O)c1cc(C)n(CC2COc3ccccc3O2)c1C.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone?
The InChIKey is AHLUXPZIVIVTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-9-23(10-11-25)14-20(26)19-12-16(2)24(17(19)3)13-18-15-27-21-7-5-6-8-22(21)28-18/h5-8,12,18,25H,4,9-11,13-15H2,1-3H3.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone?
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone has a molecular weight of 386.49 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone is sourced from PubChem (CID 78820478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).