1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

C29H34N2O2 — CID 16997636

IUPAC1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c1
InChIInChI=1S/C29H34N2O2/c1-20(2)25-14-11-21(3)17-28(25)33-19-29-30-26-9-6-7-10-27(26)31(29)15-8-16-32-24-13-12-22(4)23(5)18-24/h6-7,9-14,17-18,20H,8,15-16,19H2,1-5H3
InChIKeyHFDOEGUXQFTVPF-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.13
Rot. Bonds9

About 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (PubChem CID 16997636) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
PubChem CID16997636
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c1
InChIInChI=1S/C29H34N2O2/c1-20(2)25-14-11-21(3)17-28(25)33-19-29-30-26-9-6-7-10-27(26)31(29)15-8-16-32-24-13-12-22(4)23(5)18-24/h6-7,9-14,17-18,20H,8,15-16,19H2,1-5H3
InChIKeyHFDOEGUXQFTVPF-UHFFFAOYSA-N
XLogP7.13
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.13
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-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879369
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997655
1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997577
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879368
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16997226
2-[(3-methylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16997901
2-(methoxymethyl)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996886
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(2-chlorophenoxy)methyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16997336

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (CID 16997636) is 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is Cc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The InChIKey is HFDOEGUXQFTVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-20(2)25-14-11-21(3)17-28(25)33-19-29-30-26-9-6-7-10-27(26)31(29)15-8-16-32-24-13-12-22(4)23(5)18-24/h6-7,9-14,17-18,20H,8,15-16,19H2,1-5H3.
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole has a molecular weight of 442.60 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).