3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid

C16H22N2O2 — CID 82790987

IUPAC3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCC(CC)n1c(C(C)C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N2O2/c1-5-12(6-2)18-14-9-11(16(19)20)7-8-13(14)17-15(18)10(3)4/h7-10,12H,5-6H2,1-4H3,(H,19,20)
InChIKeySMLGFMTUBIDVCK-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.22
Rot. Bonds5

About 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid

3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 82790987) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID82790987
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCC(CC)n1c(C(C)C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N2O2/c1-5-12(6-2)18-14-9-11(16(19)20)7-8-13(14)17-15(18)10(3)4/h7-10,12H,5-6H2,1-4H3,(H,19,20)
InChIKeySMLGFMTUBIDVCK-UHFFFAOYSA-N
XLogP4.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790563
3-(1-methoxy-1-oxopropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82773480
3-(3-methylpentan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106330527
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82773276
3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82769807
3-cyclopentyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 80502987
3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82769309
1-pentan-3-yl-2-propan-2-ylbenzimidazol-5-amine
CID 55080352
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 82790987) is 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid is CCC(CC)n1c(C(C)C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is SMLGFMTUBIDVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-12(6-2)18-14-9-11(16(19)20)7-8-13(14)17-15(18)10(3)4/h7-10,12H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid?
3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).