ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate

C22H26N2O2 — CID 84571450

IUPACethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H26N2O2/c1-5-26-20(25)14-15-24-19-9-7-6-8-18(19)23-21(24)16-10-12-17(13-11-16)22(2,3)4/h6-13H,5,14-15H2,1-4H3
InChIKeyLGXZTLDGYPQBTK-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.95
Rot. Bonds5

About ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate

ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate (PubChem CID 84571450) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
PubChem CID84571450
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nameethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H26N2O2/c1-5-26-20(25)14-15-24-19-9-7-6-8-18(19)23-21(24)16-10-12-17(13-11-16)22(2,3)4/h6-13H,5,14-15H2,1-4H3
InChIKeyLGXZTLDGYPQBTK-UHFFFAOYSA-N
XLogP4.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
CID 141483240
[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl acetate
CID 146365673
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
CID 84571654
ethyl 3-[2-(propylamino)benzimidazol-1-yl]propanoate
CID 82359735
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
N-(4-tert-butylphenyl)-2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetamide
CID 84571294
1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole
CID 84571658
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate (CID 84571450) is ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate?
The InChIKey is LGXZTLDGYPQBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-5-26-20(25)14-15-24-19-9-7-6-8-18(19)23-21(24)16-10-12-17(13-11-16)22(2,3)4/h6-13H,5,14-15H2,1-4H3.
What are the key properties of ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate?
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate has a molecular weight of 350.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 84571450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).