2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole

C27H30N2O3 — CID 16998028

IUPAC2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
SMILESCOc1cccc(OCCCCn2c(COc3cc(C)ccc3C)nc3ccccc32)c1
InChIInChI=1S/C27H30N2O3/c1-20-13-14-21(2)26(17-20)32-19-27-28-24-11-4-5-12-25(24)29(27)15-6-7-16-31-23-10-8-9-22(18-23)30-3/h4-5,8-14,17-18H,6-7,15-16,19H2,1-3H3
InChIKeyKMVMVUGBCKCVDC-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.10
Rot. Bonds10

About 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole

2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole (PubChem CID 16998028) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
PubChem CID16998028
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
SMILESCOc1cccc(OCCCCn2c(COc3cc(C)ccc3C)nc3ccccc32)c1
InChIInChI=1S/C27H30N2O3/c1-20-13-14-21(2)26(17-20)32-19-27-28-24-11-4-5-12-25(24)29(27)15-6-7-16-31-23-10-8-9-22(18-23)30-3/h4-5,8-14,17-18H,6-7,15-16,19H2,1-3H3
InChIKeyKMVMVUGBCKCVDC-UHFFFAOYSA-N
XLogP6.10
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997655
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033
2-(methoxymethyl)-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996931
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-(2,5-dimethylphenoxy)-N-[[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 16971317
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 19242415
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
2-(methoxymethyl)-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 3287715

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole (CID 16998028) is 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole is COc1cccc(OCCCCn2c(COc3cc(C)ccc3C)nc3ccccc32)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole?
The InChIKey is KMVMVUGBCKCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-20-13-14-21(2)26(17-20)32-19-27-28-24-11-4-5-12-25(24)29(27)15-6-7-16-31-23-10-8-9-22(18-23)30-3/h4-5,8-14,17-18H,6-7,15-16,19H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole?
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole has a molecular weight of 430.55 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16998028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).