1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole

C23H30N2O2 — CID 16996938

IUPAC1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
SMILESCCC(C)c1ccc(OCCCCn2c(COC)nc3ccccc32)cc1
InChIInChI=1S/C23H30N2O2/c1-4-18(2)19-11-13-20(14-12-19)27-16-8-7-15-25-22-10-6-5-9-21(22)24-23(25)17-26-3/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3
InChIKeyHRHKWIVESOCEQP-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.56
Rot. Bonds10

About 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole

1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole (PubChem CID 16996938) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
PubChem CID16996938
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
SMILESCCC(C)c1ccc(OCCCCn2c(COC)nc3ccccc32)cc1
InChIInChI=1S/C23H30N2O2/c1-4-18(2)19-11-13-20(14-12-19)27-16-8-7-15-25-22-10-6-5-9-21(22)24-23(25)17-26-3/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3
InChIKeyHRHKWIVESOCEQP-UHFFFAOYSA-N
XLogP5.56
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.56
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-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997767
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998217
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(2-methoxyphenoxy)methyl]benzimidazole
CID 16997494
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methoxybenzamide
CID 17008803
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
2-(methoxymethyl)-1-[3-(4-methylphenoxy)propyl]benzimidazole;hydrochloride
CID 44654062
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
CID 16971002
2-(methoxymethyl)-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996931
N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991339
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007372
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006414

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole?
The IUPAC name of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole (CID 16996938) is 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole.
What is the SMILES notation for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole?
The canonical SMILES for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole is CCC(C)c1ccc(OCCCCn2c(COC)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole?
The InChIKey is HRHKWIVESOCEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-18(2)19-11-13-20(14-12-19)27-16-8-7-15-25-22-10-6-5-9-21(22)24-23(25)17-26-3/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3.
What are the key properties of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole?
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole has a molecular weight of 366.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole is sourced from PubChem (CID 16996938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).