2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole

C28H32N2O2 — CID 3848445

IUPAC2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(COc3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H32N2O2/c1-21-10-14-23(15-11-21)31-19-7-18-30-26-9-6-5-8-25(26)29-27(30)20-32-24-16-12-22(13-17-24)28(2,3)4/h5-6,8-17H,7,18-20H2,1-4H3
InChIKeySXETYYYHJMPVEG-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.69
Rot. Bonds8

About 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole

2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole (PubChem CID 3848445) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
PubChem CID3848445
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(COc3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H32N2O2/c1-21-10-14-23(15-11-21)31-19-7-18-30-26-9-6-5-8-25(26)29-27(30)20-32-24-16-12-22(13-17-24)28(2,3)4/h5-6,8-17H,7,18-20H2,1-4H3
InChIKeySXETYYYHJMPVEG-UHFFFAOYSA-N
XLogP6.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.69
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
2-[(4-tert-butylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879409
2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
CID 16998746
2-[(4-ethylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16998389
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
2-(methoxymethyl)-1-[3-(4-methylphenoxy)propyl]benzimidazole;hydrochloride
CID 44654062
2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 19242403
4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
CID 94747495
2-[(4-tert-butylphenoxy)methyl]-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16998750
1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997229
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole (CID 3848445) is 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole is Cc1ccc(OCCCn2c(COc3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole?
The InChIKey is SXETYYYHJMPVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-21-10-14-23(15-11-21)31-19-7-18-30-26-9-6-5-8-25(26)29-27(30)20-32-24-16-12-22(13-17-24)28(2,3)4/h5-6,8-17H,7,18-20H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole?
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 3848445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).