1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole

C26H28N2O2 — CID 16997760

IUPAC1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
SMILESCc1cc(C)cc(OCCCn2c(COc3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C26H28N2O2/c1-19-15-20(2)17-22(16-19)29-14-8-13-28-24-11-6-5-10-23(24)27-26(28)18-30-25-12-7-4-9-21(25)3/h4-7,9-12,15-17H,8,13-14,18H2,1-3H3
InChIKeyMLOBRRWBEWGPTC-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.01
Rot. Bonds8

About 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole

1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole (PubChem CID 16997760) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
PubChem CID16997760
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
SMILESCc1cc(C)cc(OCCCn2c(COc3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C26H28N2O2/c1-19-15-20(2)17-22(16-19)29-14-8-13-28-24-11-6-5-10-23(24)27-26(28)18-30-25-12-7-4-9-21(25)3/h4-7,9-12,15-17H,8,13-14,18H2,1-3H3
InChIKeyMLOBRRWBEWGPTC-UHFFFAOYSA-N
XLogP6.01
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.01
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-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999387
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997767
1-[2-(2-methoxyphenoxy)ethyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997731
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
2-(methoxymethyl)-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 3287715
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 16997219
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole (CID 16997760) is 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole is Cc1cc(C)cc(OCCCn2c(COc3ccccc3C)nc3ccccc32)c1.
What is the InChIKey of 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
The InChIKey is MLOBRRWBEWGPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19-15-20(2)17-22(16-19)29-14-8-13-28-24-11-6-5-10-23(24)27-26(28)18-30-25-12-7-4-9-21(25)3/h4-7,9-12,15-17H,8,13-14,18H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole has a molecular weight of 400.52 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).