2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid

C16H22N2O3 — CID 46309219

IUPAC2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
SMILESCCOCCn1c(C(C)CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-4-11(3)15-17-13-10-12(16(19)20)6-7-14(13)18(15)8-9-21-5-2/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyAEOOWBHNHMHVLH-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.28
Rot. Bonds7

About 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid

2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 46309219) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID46309219
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
SMILESCCOCCn1c(C(C)CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O3/c1-4-11(3)15-17-13-10-12(16(19)20)6-7-14(13)18(15)8-9-21-5-2/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyAEOOWBHNHMHVLH-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid (CID 46309219) is 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid is CCOCCn1c(C(C)CC)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is AEOOWBHNHMHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-11(3)15-17-13-10-12(16(19)20)6-7-14(13)18(15)8-9-21-5-2/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid?
2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46309219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).