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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Related Compounds

4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid
CID 122044144
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
CID 119912291
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
CID 43142589
3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid
CID 116838405

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).