2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole

C21H17N3O2 — CID 46881929

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole
SMILESCn1c(C2COc3ccccc3O2)nc2ccc(-c3ccncc3)cc21
InChIInChI=1S/C21H17N3O2/c1-24-17-12-15(14-8-10-22-11-9-14)6-7-16(17)23-21(24)20-13-25-18-4-2-3-5-19(18)26-20/h2-12,20H,13H2,1H3
InChIKeyQOHYKYMEPUDPBV-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.15
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole (PubChem CID 46881929) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole
PubChem CID46881929
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole
SMILESCn1c(C2COc3ccccc3O2)nc2ccc(-c3ccncc3)cc21
InChIInChI=1S/C21H17N3O2/c1-24-17-12-15(14-8-10-22-11-9-14)6-7-16(17)23-21(24)20-13-25-18-4-2-3-5-19(18)26-20/h2-12,20H,13H2,1H3
InChIKeyQOHYKYMEPUDPBV-UHFFFAOYSA-N
XLogP4.15
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole (CID 46881929) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole is Cn1c(C2COc3ccccc3O2)nc2ccc(-c3ccncc3)cc21.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole?
The InChIKey is QOHYKYMEPUDPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-24-17-12-15(14-8-10-22-11-9-14)6-7-16(17)23-21(24)20-13-25-18-4-2-3-5-19(18)26-20/h2-12,20H,13H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole has a molecular weight of 343.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 46881929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).