1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole

C27H30N2O2 — CID 16995940

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
SMILESCOc1ccc(Cc2nc3ccccc3n2CCCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C27H30N2O2/c1-20-9-8-10-21(2)27(20)31-18-7-6-17-29-25-12-5-4-11-24(25)28-26(29)19-22-13-15-23(30-3)16-14-22/h4-5,8-16H,6-7,17-19H2,1-3H3
InChIKeyDQRXQLJGNZIRQR-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.11
Rot. Bonds9

About 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole

1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole (PubChem CID 16995940) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
PubChem CID16995940
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
SMILESCOc1ccc(Cc2nc3ccccc3n2CCCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C27H30N2O2/c1-20-9-8-10-21(2)27(20)31-18-7-6-17-29-25-12-5-4-11-24(25)28-26(29)19-22-13-15-23(30-3)16-14-22/h4-5,8-16H,6-7,17-19H2,1-3H3
InChIKeyDQRXQLJGNZIRQR-UHFFFAOYSA-N
XLogP6.11
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 ≤ 56.11
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-[4-(2,4-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995939
6-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]hexan-1-ol
CID 177375660
2-[(4-methoxyphenyl)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879090
1-[3-(2,6-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001335
2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999714
N-[2-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 16976774
1-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995937
2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole
CID 16995841
1-[3-(3-methoxyphenoxy)propyl]-2-[(2-methylphenyl)methyl]benzimidazole
CID 16996152
2-benzyl-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16995599
3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
CID 82144754

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole (CID 16995940) is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole is COc1ccc(Cc2nc3ccccc3n2CCCCOc2c(C)cccc2C)cc1.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole?
The InChIKey is DQRXQLJGNZIRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20-9-8-10-21(2)27(20)31-18-7-6-17-29-25-12-5-4-11-24(25)28-26(29)19-22-13-15-23(30-3)16-14-22/h4-5,8-16H,6-7,17-19H2,1-3H3.
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole?
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole has a molecular weight of 414.55 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole is sourced from PubChem (CID 16995940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).