3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid

C15H20N2O2 — CID 84638243

IUPAC3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
SMILESCn1c(CCC(=O)O)nc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C15H20N2O2/c1-15(2,3)10-5-6-12-11(9-10)16-13(17(12)4)7-8-14(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyRJRWVJNYTNJRHT-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.89
Rot. Bonds3

About 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid

3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid (PubChem CID 84638243) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
PubChem CID84638243
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
SMILESCn1c(CCC(=O)O)nc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C15H20N2O2/c1-15(2,3)10-5-6-12-11(9-10)16-13(17(12)4)7-8-14(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyRJRWVJNYTNJRHT-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid (CID 84638243) is 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid is Cn1c(CCC(=O)O)nc2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid?
The InChIKey is RJRWVJNYTNJRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)10-5-6-12-11(9-10)16-13(17(12)4)7-8-14(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid?
3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84638243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).