1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole

C27H30N2O — CID 16998333

IUPAC1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole
SMILESCCc1ccc(OCc2nc3ccccc3n2Cc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C27H30N2O/c1-4-20(3)23-14-10-22(11-15-23)18-29-26-9-7-6-8-25(26)28-27(29)19-30-24-16-12-21(5-2)13-17-24/h6-17,20H,4-5,18-19H2,1-3H3
InChIKeyACGCBFMOXFMWGG-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.74
Rot. Bonds8

About 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole

1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole (PubChem CID 16998333) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole
PubChem CID16998333
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole
SMILESCCc1ccc(OCc2nc3ccccc3n2Cc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C27H30N2O/c1-4-20(3)23-14-10-22(11-15-23)18-29-26-9-7-6-8-25(26)28-27(29)19-30-24-16-12-21(5-2)13-17-24/h6-17,20H,4-5,18-19H2,1-3H3
InChIKeyACGCBFMOXFMWGG-UHFFFAOYSA-N
XLogP6.74
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998217
1-butyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998302
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
2-[(4-ethylphenoxy)methyl]-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 16998336
1-decyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998310
N-[2-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16978475
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
1-[2-(4-ethylphenoxy)ethyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
CID 16998482
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(2-methoxyphenoxy)methyl]benzimidazole
CID 16997494
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997767
N-[[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 17006059
1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole
CID 16997072

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole (CID 16998333) is 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole is CCc1ccc(OCc2nc3ccccc3n2Cc2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole?
The InChIKey is ACGCBFMOXFMWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-4-20(3)23-14-10-22(11-15-23)18-29-26-9-7-6-8-25(26)28-27(29)19-30-24-16-12-21(5-2)13-17-24/h6-17,20H,4-5,18-19H2,1-3H3.
What are the key properties of 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole?
1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole has a molecular weight of 398.55 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16998333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).