2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid

C19H20N2O3 — CID 82145263

IUPAC2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCc1cc2nc(COc3ccccc3)n(C(C)C(=O)O)c2cc1C
InChIInChI=1S/C19H20N2O3/c1-12-9-16-17(10-13(12)2)21(14(3)19(22)23)18(20-16)11-24-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)
InChIKeyVVWYXVUVVORPCA-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.88
Rot. Bonds5

About 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid

2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 82145263) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid
PubChem CID82145263
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCc1cc2nc(COc3ccccc3)n(C(C)C(=O)O)c2cc1C
InChIInChI=1S/C19H20N2O3/c1-12-9-16-17(10-13(12)2)21(14(3)19(22)23)18(20-16)11-24-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)
InChIKeyVVWYXVUVVORPCA-UHFFFAOYSA-N
XLogP3.88
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144856
5-chloro-2-(phenoxymethyl)-1-propan-2-ylbenzimidazole
CID 46310630
3-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]butan-2-one
CID 16999333
2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 82024958
2-(5,6-dimethyl-2-propylbenzimidazol-1-yl)-3-methylbutanoic acid
CID 82150266
2-[2-(aminomethyl)benzimidazol-1-yl]propanoic acid
CID 82024672
N,2-dicyclohexyl-2-[5,6-difluoro-2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 42605591
2-[2-[(3-methoxyphenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]ethanol
CID 82149347
2-(5,6-dichloro-2-propylbenzimidazol-1-yl)propanoic acid
CID 82145985
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole-5-carboxylic acid
CID 46309221
2-(5,6-difluoro-2-methylbenzimidazol-1-yl)propanoic acid
CID 82146050
3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
CID 115949439

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid (CID 82145263) is 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid is Cc1cc2nc(COc3ccccc3)n(C(C)C(=O)O)c2cc1C.
What is the InChIKey of 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is VVWYXVUVVORPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-9-16-17(10-13(12)2)21(14(3)19(22)23)18(20-16)11-24-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid?
2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82145263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).