1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde

C18H18N2O2 — CID 17010575

IUPAC1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde
SMILESCc1cccc(C)c1OCCn1c(C=O)nc2ccccc21
InChIInChI=1S/C18H18N2O2/c1-13-6-5-7-14(2)18(13)22-11-10-20-16-9-4-3-8-15(16)19-17(20)12-21/h3-9,12H,10-11H2,1-2H3
InChIKeyNLCRHKWGWXYHMX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.54
Rot. Bonds5

About 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde

1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde (PubChem CID 17010575) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde
PubChem CID17010575
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde
SMILESCc1cccc(C)c1OCCn1c(C=O)nc2ccccc21
InChIInChI=1S/C18H18N2O2/c1-13-6-5-7-14(2)18(13)22-11-10-20-16-9-4-3-8-15(16)19-17(20)12-21/h3-9,12H,10-11H2,1-2H3
InChIKeyNLCRHKWGWXYHMX-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 16999604
2-cyclopropyl-1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole
CID 18878595
1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde
CID 17010563
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999714
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]benzimidazole-2-carbaldehyde
CID 15072145
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001717
N-[1-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967510
N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986751
N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980416
N-[1-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16969053
N-[[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966551
2-[2-(4-chlorophenyl)ethenyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 3822868

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde (CID 17010575) is 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde is Cc1cccc(C)c1OCCn1c(C=O)nc2ccccc21.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde?
The InChIKey is NLCRHKWGWXYHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13-6-5-7-14(2)18(13)22-11-10-20-16-9-4-3-8-15(16)19-17(20)12-21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde?
1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde has a molecular weight of 294.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde is sourced from PubChem (CID 17010575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).