3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

C14H15ClN4O2 — CID 106406891

IUPAC3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cccc2c1nc(C(C)Cl)n2Cc1noc(C)n1
InChIInChI=1S/C14H15ClN4O2/c1-8(15)14-17-13-10(5-4-6-11(13)20-3)19(14)7-12-16-9(2)21-18-12/h4-6,8H,7H2,1-3H3
InChIKeyRHCAUTXEJZHTRT-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.08
Rot. Bonds4

About 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106406891) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106406891
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1cccc2c1nc(C(C)Cl)n2Cc1noc(C)n1
InChIInChI=1S/C14H15ClN4O2/c1-8(15)14-17-13-10(5-4-6-11(13)20-3)19(14)7-12-16-9(2)21-18-12/h4-6,8H,7H2,1-3H3
InChIKeyRHCAUTXEJZHTRT-UHFFFAOYSA-N
XLogP3.08
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.08
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

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-propan-2-yloxybenzimidazol-2-amine
CID 106406007
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406804
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole
CID 113393086
4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-amine
CID 106406056
5-methyl-3-[(4-propan-2-yloxyindol-1-yl)methyl]-1,2,4-oxadiazole
CID 83163053
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole
CID 102806450
4-methoxy-1-(2-propan-2-yloxyethyl)benzimidazol-2-amine
CID 113450500
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 106407505
4-chloro-2-(1-chloroethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 104838052
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 104837733

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 106406891) is 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is COc1cccc2c1nc(C(C)Cl)n2Cc1noc(C)n1.
What is the InChIKey of 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is RHCAUTXEJZHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-8(15)14-17-13-10(5-4-6-11(13)20-3)19(14)7-12-16-9(2)21-18-12/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 306.75 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106406891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).