1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

C29H34N2O3 — CID 16997655

IUPAC1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCOc1cccc(OCCCCn2c(COc3cc(C)ccc3C(C)C)nc3ccccc32)c1
InChIInChI=1S/C29H34N2O3/c1-21(2)25-15-14-22(3)18-28(25)34-20-29-30-26-12-5-6-13-27(26)31(29)16-7-8-17-33-24-11-9-10-23(19-24)32-4/h5-6,9-15,18-19,21H,7-8,16-17,20H2,1-4H3
InChIKeyFBPSXWWUFFIFHE-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.91
Rot. Bonds11

About 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (PubChem CID 16997655) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
PubChem CID16997655
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCOc1cccc(OCCCCn2c(COc3cc(C)ccc3C(C)C)nc3ccccc32)c1
InChIInChI=1S/C29H34N2O3/c1-21(2)25-15-14-22(3)18-28(25)34-20-29-30-26-12-5-6-13-27(26)31(29)16-7-8-17-33-24-11-9-10-23(19-24)32-4/h5-6,9-15,18-19,21H,7-8,16-17,20H2,1-4H3
InChIKeyFBPSXWWUFFIFHE-UHFFFAOYSA-N
XLogP6.91
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.91
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

2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879369
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997636
1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997577
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
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-(methoxymethyl)-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996931
2-[(3-methylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16997901
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (CID 16997655) is 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is COc1cccc(OCCCCn2c(COc3cc(C)ccc3C(C)C)nc3ccccc32)c1.
What is the InChIKey of 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The InChIKey is FBPSXWWUFFIFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-21(2)25-15-14-22(3)18-28(25)34-20-29-30-26-12-5-6-13-27(26)31(29)16-7-8-17-33-24-11-9-10-23(19-24)32-4/h5-6,9-15,18-19,21H,7-8,16-17,20H2,1-4H3.
What are the key properties of 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole has a molecular weight of 458.60 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).