2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole

C27H30N2O2 — CID 16998239

IUPAC2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCc2nc3ccccc3n2CCCOc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30N2O2/c1-20(2)22-11-15-23(16-12-22)30-18-6-17-29-26-8-5-4-7-25(26)28-27(29)19-31-24-13-9-21(3)10-14-24/h4-5,7-16,20H,6,17-19H2,1-3H3
InChIKeyGPUPZEDWGNBFBT-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.52
Rot. Bonds9

About 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole

2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole (PubChem CID 16998239) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
PubChem CID16998239
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCc2nc3ccccc3n2CCCOc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30N2O2/c1-20(2)22-11-15-23(16-12-22)30-18-6-17-29-26-8-5-4-7-25(26)28-27(29)19-31-24-13-9-21(3)10-14-24/h4-5,7-16,20H,6,17-19H2,1-3H3
InChIKeyGPUPZEDWGNBFBT-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

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
2-[(4-ethylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16998389
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998217
2-(methoxymethyl)-1-[3-(4-methylphenoxy)propyl]benzimidazole;hydrochloride
CID 44654062
2-[(4-tert-butylphenoxy)methyl]-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16998750
2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16995600
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
CID 94747495
1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole
CID 18879040
2-ethyl-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996424

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole (CID 16998239) is 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole is Cc1ccc(OCc2nc3ccccc3n2CCCOc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The InChIKey is GPUPZEDWGNBFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20(2)22-11-15-23(16-12-22)30-18-6-17-29-26-8-5-4-7-25(26)28-27(29)19-31-24-13-9-21(3)10-14-24/h4-5,7-16,20H,6,17-19H2,1-3H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]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 2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16998239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).