2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid

C16H22N2O3 — CID 115543023

IUPAC2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
SMILESCOCCCn1c(C(C)(C)C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C16H22N2O3/c1-16(2,3)15-17-13-11(14(19)20)7-5-8-12(13)18(15)9-6-10-21-4/h5,7-8H,6,9-10H2,1-4H3,(H,19,20)
InChIKeyARBLCQUOLBIPTK-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds5

About 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid

2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid (PubChem CID 115543023) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
PubChem CID115543023
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid
SMILESCOCCCn1c(C(C)(C)C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C16H22N2O3/c1-16(2,3)15-17-13-11(14(19)20)7-5-8-12(13)18(15)9-6-10-21-4/h5,7-8H,6,9-10H2,1-4H3,(H,19,20)
InChIKeyARBLCQUOLBIPTK-UHFFFAOYSA-N
XLogP3.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
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

2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
2-tert-butyl-1-(2-methoxy-2-oxoethyl)benzimidazole-4-carboxylic acid
CID 115542843
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
CID 115543040
2-ethyl-1-[3-(2-hydroxyethoxy)propyl]benzimidazole-4-carboxylic acid
CID 106304934
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543142
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid (CID 115543023) is 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid is COCCCn1c(C(C)(C)C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid?
The InChIKey is ARBLCQUOLBIPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)15-17-13-11(14(19)20)7-5-8-12(13)18(15)9-6-10-21-4/h5,7-8H,6,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid?
2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(3-methoxypropyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).