[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol

C26H28N2O2 — CID 16995172

IUPAC[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
SMILESCc1ccc(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)cc1C
InChIInChI=1S/C26H28N2O2/c1-19-14-15-22(18-20(19)2)30-17-9-8-16-28-24-13-7-6-12-23(24)27-26(28)25(29)21-10-4-3-5-11-21/h3-7,10-15,18,25,29H,8-9,16-17H2,1-2H3
InChIKeyHUEBALICVJKWIM-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.59
Rot. Bonds8

About [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol

[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol (PubChem CID 16995172) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
PubChem CID16995172
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
SMILESCc1ccc(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)cc1C
InChIInChI=1S/C26H28N2O2/c1-19-14-15-22(18-20(19)2)30-17-9-8-16-28-24-13-7-6-12-23(24)27-26(28)25(29)21-10-4-3-5-11-21/h3-7,10-15,18,25,29H,8-9,16-17H2,1-2H3
InChIKeyHUEBALICVJKWIM-UHFFFAOYSA-N
XLogP5.59
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995174
[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995160
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967574
phenyl-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methanol
CID 16995165
[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995164
[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]-phenylmethanol
CID 16995132
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965481
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16998999
(R)-[1-(2-methoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 40699008
[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]-phenylmethanol
CID 16995122
(1R)-1-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 6998441
N-[1-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968651

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The IUPAC name of [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol (CID 16995172) is [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol.
What is the SMILES notation for [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The canonical SMILES for [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol is Cc1ccc(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)cc1C.
What is the InChIKey of [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The InChIKey is HUEBALICVJKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19-14-15-22(18-20(19)2)30-17-9-8-16-28-24-13-7-6-12-23(24)27-26(28)25(29)21-10-4-3-5-11-21/h3-7,10-15,18,25,29H,8-9,16-17H2,1-2H3.
What are the key properties of [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol has a molecular weight of 400.52 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol is sourced from PubChem (CID 16995172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).