1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol

C17H16N2O3 — CID 626557

IUPAC1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol
SMILESCCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C17H16N2O3/c1-2-19-13-6-4-3-5-12(13)18-17(19)16(20)11-7-8-14-15(9-11)22-10-21-14/h3-9,16,20H,2,10H2,1H3
InChIKeyUOAGWHZLHPTLMC-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.87
Rot. Bonds3

About 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol

1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol (PubChem CID 626557) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol
PubChem CID626557
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol
SMILESCCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C17H16N2O3/c1-2-19-13-6-4-3-5-12(13)18-17(19)16(20)11-7-8-14-15(9-11)22-10-21-14/h3-9,16,20H,2,10H2,1H3
InChIKeyUOAGWHZLHPTLMC-UHFFFAOYSA-N
XLogP2.87
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol (CID 626557) is 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol is CCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol?
The InChIKey is UOAGWHZLHPTLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-19-13-6-4-3-5-12(13)18-17(19)16(20)11-7-8-14-15(9-11)22-10-21-14/h3-9,16,20H,2,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol?
1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol has a molecular weight of 296.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(1-ethylbenzimidazol-2-yl)methanol is sourced from PubChem (CID 626557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).