2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid

C19H20N2O3 — CID 82144856

IUPAC2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
SMILESCc1cccc(OCc2nc3ccccc3n2C(C)C(=O)O)c1C
InChIInChI=1S/C19H20N2O3/c1-12-7-6-10-17(13(12)2)24-11-18-20-15-8-4-5-9-16(15)21(18)14(3)19(22)23/h4-10,14H,11H2,1-3H3,(H,22,23)
InChIKeyXWEDAPXEUBHJLN-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.88
Rot. Bonds5

About 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid

2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid (PubChem CID 82144856) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
PubChem CID82144856
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
SMILESCc1cccc(OCc2nc3ccccc3n2C(C)C(=O)O)c1C
InChIInChI=1S/C19H20N2O3/c1-12-7-6-10-17(13(12)2)24-11-18-20-15-8-4-5-9-16(15)21(18)14(3)19(22)23/h4-10,14H,11H2,1-3H3,(H,22,23)
InChIKeyXWEDAPXEUBHJLN-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

3-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144857
2-(2-butylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 75530812
2-[2-(aminomethyl)benzimidazol-1-yl]propanoic acid
CID 82024672
2-[5,6-dimethyl-2-(phenoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82145263
(2S)-2-(2-propylbenzimidazol-1-yl)propanoic acid
CID 7424145
2-(2-methylbenzimidazol-1-yl)propanoic acid
CID 5236849
2-[2-[(2-methylphenoxy)methyl]benzimidazol-1-yl]-1-phenylethanone
CID 16997818
3-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]butan-2-one
CID 16999333
2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 82024733
2-[(2-methoxyphenoxy)methyl]-1-(1-phenylethyl)benzimidazole
CID 5088785
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332
2-[(2,5-dimethylphenoxy)methyl]-1-(1-phenylethyl)benzimidazole
CID 18878152

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid (CID 82144856) is 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid is Cc1cccc(OCc2nc3ccccc3n2C(C)C(=O)O)c1C.
What is the InChIKey of 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is XWEDAPXEUBHJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-7-6-10-17(13(12)2)24-11-18-20-15-8-4-5-9-16(15)21(18)14(3)19(22)23/h4-10,14H,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid?
2-[2-[(2,3-dimethylphenoxy)methyl]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-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82144856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).