2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole

C21H22N2O4 — CID 166648547

IUPAC2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole
SMILESCCOc1cc(-c2nc3ccccc3n2CC2CO2)ccc1OCC1CO1
InChIInChI=1S/C21H22N2O4/c1-2-24-20-9-14(7-8-19(20)27-13-16-12-26-16)21-22-17-5-3-4-6-18(17)23(21)10-15-11-25-15/h3-9,15-16H,2,10-13H2,1H3
InChIKeySQMCUAGWYWGDBT-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.28
Rot. Bonds8

About 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole

2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole (PubChem CID 166648547) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole
PubChem CID166648547
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole
SMILESCCOc1cc(-c2nc3ccccc3n2CC2CO2)ccc1OCC1CO1
InChIInChI=1S/C21H22N2O4/c1-2-24-20-9-14(7-8-19(20)27-13-16-12-26-16)21-22-17-5-3-4-6-18(17)23(21)10-15-11-25-15/h3-9,15-16H,2,10-13H2,1H3
InChIKeySQMCUAGWYWGDBT-UHFFFAOYSA-N
XLogP3.28
TPSA61.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole?
The IUPAC name of 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole (CID 166648547) is 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole is CCOc1cc(-c2nc3ccccc3n2CC2CO2)ccc1OCC1CO1.
What is the InChIKey of 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole?
The InChIKey is SQMCUAGWYWGDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-24-20-9-14(7-8-19(20)27-13-16-12-26-16)21-22-17-5-3-4-6-18(17)23(21)10-15-11-25-15/h3-9,15-16H,2,10-13H2,1H3.
What are the key properties of 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole?
2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole has a molecular weight of 366.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole is sourced from PubChem (CID 166648547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).