1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole

C27H30N2O2 — CID 16998217

IUPAC1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
SMILESCCC(C)c1ccc(OCCn2c(COc3ccc(C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N2O2/c1-4-21(3)22-11-15-23(16-12-22)30-18-17-29-26-8-6-5-7-25(26)28-27(29)19-31-24-13-9-20(2)10-14-24/h5-16,21H,4,17-19H2,1-3H3
InChIKeyPKLKYKBHPGWJTA-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.52
Rot. Bonds9

About 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole

1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole (PubChem CID 16998217) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
PubChem CID16998217
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
SMILESCCC(C)c1ccc(OCCn2c(COc3ccc(C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N2O2/c1-4-21(3)22-11-15-23(16-12-22)30-18-17-29-26-8-6-5-7-25(26)28-27(29)19-31-24-13-9-20(2)10-14-24/h5-16,21H,4,17-19H2,1-3H3
InChIKeyPKLKYKBHPGWJTA-UHFFFAOYSA-N
XLogP6.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(2-methoxyphenoxy)methyl]benzimidazole
CID 16997494
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997767
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
1-[(4-butan-2-ylphenyl)methyl]-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998333
2-[(4-tert-butylphenoxy)methyl]-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16998750
2-[(4-ethylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16998389
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006414
1-(2-phenoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 709525
2-ethyl-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996424

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole (CID 16998217) is 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole is CCC(C)c1ccc(OCCn2c(COc3ccc(C)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole?
The InChIKey is PKLKYKBHPGWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-4-21(3)22-11-15-23(16-12-22)30-18-17-29-26-8-6-5-7-25(26)28-27(29)19-31-24-13-9-20(2)10-14-24/h5-16,21H,4,17-19H2,1-3H3.
What are the key properties of 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole?
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole has a molecular weight of 414.55 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16998217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).