1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole

C22H26N2O2 — CID 17000130

IUPAC1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole
SMILESCc1ccc(OCCCCn2c(C3CCCO3)nc3ccccc32)cc1
InChIInChI=1S/C22H26N2O2/c1-17-10-12-18(13-11-17)25-15-5-4-14-24-20-8-3-2-7-19(20)23-22(24)21-9-6-16-26-21/h2-3,7-8,10-13,21H,4-6,9,14-16H2,1H3
InChIKeyLUAKBILFMNCMAS-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.06
Rot. Bonds7

About 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole

1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole (PubChem CID 17000130) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole
PubChem CID17000130
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole
SMILESCc1ccc(OCCCCn2c(C3CCCO3)nc3ccccc32)cc1
InChIInChI=1S/C22H26N2O2/c1-17-10-12-18(13-11-17)25-15-5-4-14-24-20-8-3-2-7-19(20)23-22(24)21-9-6-16-26-21/h2-3,7-8,10-13,21H,4-6,9,14-16H2,1H3
InChIKeyLUAKBILFMNCMAS-UHFFFAOYSA-N
XLogP5.06
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.06
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-[(2S)-oxolan-2-yl]-1-(3-phenoxypropyl)benzimidazole
CID 51430251
1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole
CID 17000070
1-[(2S)-2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735916
2-cyclopropyl-1-(4-phenoxybutyl)benzimidazole
CID 18878621
2-cyclopropyl-1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazole
CID 16996717
ethyl 2-[2-(oxolan-2-yl)benzimidazol-1-yl]acetate
CID 17000123
1-(2-cyclohexylethyl)-2-(oxolan-2-yl)benzimidazole
CID 5298183
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
1-cyclopentyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965295
1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003512
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964873
1-cyclohexyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005363

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole?
The IUPAC name of 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole (CID 17000130) is 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole.
What is the SMILES notation for 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole?
The canonical SMILES for 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole is Cc1ccc(OCCCCn2c(C3CCCO3)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole?
The InChIKey is LUAKBILFMNCMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17-10-12-18(13-11-17)25-15-5-4-14-24-20-8-3-2-7-19(20)23-22(24)21-9-6-16-26-21/h2-3,7-8,10-13,21H,4-6,9,14-16H2,1H3.
What are the key properties of 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole?
1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole has a molecular weight of 350.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole is sourced from PubChem (CID 17000130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).