4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid

C13H16N2O3 — CID 83418426

IUPAC4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid
SMILESCOc1ccc2c(c1)nc(C)n2CCCC(=O)O
InChIInChI=1S/C13H16N2O3/c1-9-14-11-8-10(18-2)5-6-12(11)15(9)7-3-4-13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyQBJHMPURDGHSAL-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.22
Rot. Bonds5

About 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid

4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid (PubChem CID 83418426) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid
PubChem CID83418426
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid
SMILESCOc1ccc2c(c1)nc(C)n2CCCC(=O)O
InChIInChI=1S/C13H16N2O3/c1-9-14-11-8-10(18-2)5-6-12(11)15(9)7-3-4-13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyQBJHMPURDGHSAL-UHFFFAOYSA-N
XLogP2.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid?
The IUPAC name of 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid (CID 83418426) is 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid?
The canonical SMILES for 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid is COc1ccc2c(c1)nc(C)n2CCCC(=O)O.
What is the InChIKey of 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid?
The InChIKey is QBJHMPURDGHSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-14-11-8-10(18-2)5-6-12(11)15(9)7-3-4-13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid?
4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid is sourced from PubChem (CID 83418426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).