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

C28H32N2O2 — CID 16998007

IUPAC2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCOc2ccccc2C(C)C)c1
InChIInChI=1S/C28H32N2O2/c1-20(2)23-10-5-8-13-26(23)31-17-9-16-30-25-12-7-6-11-24(25)29-28(30)19-32-27-18-21(3)14-15-22(27)4/h5-8,10-15,18,20H,9,16-17,19H2,1-4H3
InChIKeyALDQGOJWWBSUPV-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.82
Rot. Bonds9

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

2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole (PubChem CID 16998007) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
PubChem CID16998007
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCOc2ccccc2C(C)C)c1
InChIInChI=1S/C28H32N2O2/c1-20(2)23-10-5-8-13-26(23)31-17-9-16-30-25-12-7-6-11-24(25)29-28(30)19-32-27-18-21(3)14-15-22(27)4/h5-8,10-15,18,20H,9,16-17,19H2,1-4H3
InChIKeyALDQGOJWWBSUPV-UHFFFAOYSA-N
XLogP6.82
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.82
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

2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879368
2-[(3-methylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16997901
1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997636
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879369
2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole
CID 18878149
1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997577
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993076

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole (CID 16998007) is 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole is Cc1ccc(C)c(OCc2nc3ccccc3n2CCCOc2ccccc2C(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
The InChIKey is ALDQGOJWWBSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-20(2)23-10-5-8-13-26(23)31-17-9-16-30-25-12-7-6-11-24(25)29-28(30)19-32-27-18-21(3)14-15-22(27)4/h5-8,10-15,18,20H,9,16-17,19H2,1-4H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16998007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).