1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole

C22H28N2O — CID 18879040

IUPAC1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole
SMILESCc1ccc(OCCCCn2c(CC(C)C)nc3ccccc32)cc1
InChIInChI=1S/C22H28N2O/c1-17(2)16-22-23-20-8-4-5-9-21(20)24(22)14-6-7-15-25-19-12-10-18(3)11-13-19/h4-5,8-13,17H,6-7,14-16H2,1-3H3
InChIKeyNUZSPTOHZAWBDC-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.40
Rot. Bonds8

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

1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole (PubChem CID 18879040) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole
PubChem CID18879040
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole
SMILESCc1ccc(OCCCCn2c(CC(C)C)nc3ccccc32)cc1
InChIInChI=1S/C22H28N2O/c1-17(2)16-22-23-20-8-4-5-9-21(20)24(22)14-6-7-15-25-19-12-10-18(3)11-13-19/h4-5,8-13,17H,6-7,14-16H2,1-3H3
InChIKeyNUZSPTOHZAWBDC-UHFFFAOYSA-N
XLogP5.40
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
(1R)-1-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 6998441
1-[4-(4-methylphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 18879423
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
2-(methoxymethyl)-1-[3-(4-methylphenoxy)propyl]benzimidazole;hydrochloride
CID 44654062
2-methoxy-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007722
1-butyl-2-(2-methylpropyl)benzimidazole
CID 4004972
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
CID 94747495
(1S)-1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 7025306
1-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]propan-1-ol
CID 3161879

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole?
The IUPAC name of 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole (CID 18879040) is 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole.
What is the SMILES notation for 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole?
The canonical SMILES for 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole is Cc1ccc(OCCCCn2c(CC(C)C)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole?
The InChIKey is NUZSPTOHZAWBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-17(2)16-22-23-20-8-4-5-9-21(20)24(22)14-6-7-15-25-19-12-10-18(3)11-13-19/h4-5,8-13,17H,6-7,14-16H2,1-3H3.
What are the key properties of 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole?
1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole has a molecular weight of 336.48 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole is sourced from PubChem (CID 18879040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).