2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole

C21H20N2O3 — CID 138383889

IUPAC2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole
SMILESCC(Cc1ccc2c(c1)OCO2)c1nccn1-c1ccc2c(c1)COC2
InChIInChI=1S/C21H20N2O3/c1-14(8-15-2-5-19-20(9-15)26-13-25-19)21-22-6-7-23(21)18-4-3-16-11-24-12-17(16)10-18/h2-7,9-10,14H,8,11-13H2,1H3
InChIKeyRGJQTGHZBNQBQJ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.98
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole

2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole (PubChem CID 138383889) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole
PubChem CID138383889
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole
SMILESCC(Cc1ccc2c(c1)OCO2)c1nccn1-c1ccc2c(c1)COC2
InChIInChI=1S/C21H20N2O3/c1-14(8-15-2-5-19-20(9-15)26-13-25-19)21-22-6-7-23(21)18-4-3-16-11-24-12-17(16)10-18/h2-7,9-10,14H,8,11-13H2,1H3
InChIKeyRGJQTGHZBNQBQJ-UHFFFAOYSA-N
XLogP3.98
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl]quinoxaline
CID 95559962
2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(furan-3-ylmethyl)imidazole
CID 95209576
2-[2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl]-N,N-dimethylethanesulfonamide
CID 70723748
3-[[2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl]methyl]pyridine
CID 56751275
2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(3-imidazol-1-ylpropyl)imidazole
CID 95205234
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one
CID 46337596
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(1H-pyrazol-5-yl)imidazole
CID 138382486
1-(1,3-benzodioxol-5-yl)-2-methylsulfonylimidazole
CID 82133808
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
CID 20941705

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole (CID 138383889) is 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole is CC(Cc1ccc2c(c1)OCO2)c1nccn1-c1ccc2c(c1)COC2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole?
The InChIKey is RGJQTGHZBNQBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14(8-15-2-5-19-20(9-15)26-13-25-19)21-22-6-7-23(21)18-4-3-16-11-24-12-17(16)10-18/h2-7,9-10,14H,8,11-13H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole?
2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole has a molecular weight of 348.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(1,3-dihydro-2-benzofuran-5-yl)imidazole is sourced from PubChem (CID 138383889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).