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

C23H26N2O4 — CID 112798546

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
SMILESCc1cc(C(=O)CN(C)Cc2ccco2)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C23H26N2O4/c1-16-11-20(21(26)14-24(3)12-18-7-6-10-27-18)17(2)25(16)13-19-15-28-22-8-4-5-9-23(22)29-19/h4-11,19H,12-15H2,1-3H3
InChIKeyCOISXZUIWWMUNP-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.85
Rot. Bonds7

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

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone (PubChem CID 112798546) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
PubChem CID112798546
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
SMILESCc1cc(C(=O)CN(C)Cc2ccco2)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C23H26N2O4/c1-16-11-20(21(26)14-24(3)12-18-7-6-10-27-18)17(2)25(16)13-19-15-28-22-8-4-5-9-23(22)29-19/h4-11,19H,12-15H2,1-3H3
InChIKeyCOISXZUIWWMUNP-UHFFFAOYSA-N
XLogP3.85
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 112796709
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 78820478
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-[[(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
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-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
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
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 40529408
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074

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-[furan-2-ylmethyl(methyl)amino]ethanone?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone (CID 112798546) is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone is Cc1cc(C(=O)CN(C)Cc2ccco2)c(C)n1CC1COc2ccccc2O1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone?
The InChIKey is COISXZUIWWMUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-11-20(21(26)14-24(3)12-18-7-6-10-27-18)17(2)25(16)13-19-15-28-22-8-4-5-9-23(22)29-19/h4-11,19H,12-15H2,1-3H3.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone?
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone has a molecular weight of 394.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 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-[furan-2-ylmethyl(methyl)amino]ethanone is sourced from PubChem (CID 112798546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).