1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole

C28H32N2O2 — CID 16997767

IUPAC1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(COc3ccccc3C)nc3ccccc32)cc1
InChIInChI=1S/C28H32N2O2/c1-4-21(2)23-14-16-24(17-15-23)31-19-9-18-30-26-12-7-6-11-25(26)29-28(30)20-32-27-13-8-5-10-22(27)3/h5-8,10-17,21H,4,9,18-20H2,1-3H3
InChIKeyKDHXMEMKZATUON-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.91
Rot. Bonds10

About 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole

1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole (PubChem CID 16997767) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
PubChem CID16997767
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(COc3ccccc3C)nc3ccccc32)cc1
InChIInChI=1S/C28H32N2O2/c1-4-21(2)23-14-16-24(17-15-23)31-19-9-18-30-26-12-7-6-11-25(26)29-28(30)20-32-27-13-8-5-10-22(27)3/h5-8,10-17,21H,4,9,18-20H2,1-3H3
InChIKeyKDHXMEMKZATUON-UHFFFAOYSA-N
XLogP6.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.91
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-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(2-methoxyphenoxy)methyl]benzimidazole
CID 16997494
1-[3-(4-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998217
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997760
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
2-[(4-ethylphenoxy)methyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 16998345
2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
CID 17001214
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
CID 16971002
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole (CID 16997767) is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole is CCC(C)c1ccc(OCCCn2c(COc3ccccc3C)nc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
The InChIKey is KDHXMEMKZATUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-4-21(2)23-14-16-24(17-15-23)31-19-9-18-30-26-12-7-6-11-25(26)29-28(30)20-32-27-13-8-5-10-22(27)3/h5-8,10-17,21H,4,9,18-20H2,1-3H3.
What are the key properties of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole?
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).