5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole

C14H15ClN4O2 — CID 106407105

IUPAC5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCCOc1cccc2c1nc(CCl)n2CCc1ncno1
InChIInChI=1S/C14H15ClN4O2/c1-2-20-11-5-3-4-10-14(11)18-12(8-15)19(10)7-6-13-16-9-17-21-13/h3-5,9H,2,6-8H2,1H3
InChIKeyKAQYQESYQJGKPP-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.80
Rot. Bonds6

About 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole

5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 106407105) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID106407105
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCCOc1cccc2c1nc(CCl)n2CCc1ncno1
InChIInChI=1S/C14H15ClN4O2/c1-2-20-11-5-3-4-10-14(11)18-12(8-15)19(10)7-6-13-16-9-17-21-13/h3-5,9H,2,6-8H2,1H3
InChIKeyKAQYQESYQJGKPP-UHFFFAOYSA-N
XLogP2.80
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407212
2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 113393135
2-(2-chloroethyl)-4-ethoxy-1-propylbenzimidazole
CID 113393090
2-[[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375657
5-[2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407112
5-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407134
4-methyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-2-amine
CID 106406197
2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole
CID 104763429
5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407214
N-[2-(2-ethoxyphenoxy)ethyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399915
2-(2-chloroethyl)-4-ethoxy-1-(1-methylcyclopropyl)benzimidazole
CID 113485688
7-chloro-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzimidazol-2-amine
CID 106406210

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole (CID 106407105) is 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole is CCOc1cccc2c1nc(CCl)n2CCc1ncno1.
What is the InChIKey of 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is KAQYQESYQJGKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-2-20-11-5-3-4-10-14(11)18-12(8-15)19(10)7-6-13-16-9-17-21-13/h3-5,9H,2,6-8H2,1H3.
What are the key properties of 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 306.75 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106407105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).