3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

C16H22N2O3 — CID 115933177

IUPAC3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCCOCC(C)n1c(C(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C16H22N2O3/c1-5-21-9-11(4)18-14-12(16(19)20)7-6-8-13(14)17-15(18)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,19,20)
InChIKeyLIKINKQVDBTMLE-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.46
Rot. Bonds6

About 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115933177) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115933177
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCCOCC(C)n1c(C(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C16H22N2O3/c1-5-21-9-11(4)18-14-12(16(19)20)7-6-8-13(14)17-15(18)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,19,20)
InChIKeyLIKINKQVDBTMLE-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
4-(1-ethoxypropan-2-yl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931599
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734
2-ethyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933618
3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932824
3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 106188849
3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115933177) is 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is CCOCC(C)n1c(C(C)C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is LIKINKQVDBTMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-21-9-11(4)18-14-12(16(19)20)7-6-8-13(14)17-15(18)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,19,20).
What are the key properties of 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).