2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid

C15H18N2O3 — CID 94743145

IUPAC2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid
SMILESCCC(=O)c1ccc2c(c1)nc(C(C)C)n2CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-4-13(18)10-5-6-12-11(7-10)16-15(9(2)3)17(12)8-14(19)20/h5-7,9H,4,8H2,1-3H3,(H,19,20)
InChIKeyVHTSSHIAUFAFMH-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.84
Rot. Bonds5

About 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid

2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid (PubChem CID 94743145) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid
PubChem CID94743145
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid
SMILESCCC(=O)c1ccc2c(c1)nc(C(C)C)n2CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-4-13(18)10-5-6-12-11(7-10)16-15(9(2)3)17(12)8-14(19)20/h5-7,9H,4,8H2,1-3H3,(H,19,20)
InChIKeyVHTSSHIAUFAFMH-UHFFFAOYSA-N
XLogP2.84
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid
CID 94743154
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
2-(6-hydroxy-2-propan-2-ylbenzimidazol-1-yl)acetic acid
CID 84796849
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
2-(methylamino)-1-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)ethanone
CID 82497951
1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106176235
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
2-[5-methyl-2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetic acid
CID 82310922
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
CID 43552592
1-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]ethanone
CID 94743219

Frequently Asked Questions

What is the IUPAC name of 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid (CID 94743145) is 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid is CCC(=O)c1ccc2c(c1)nc(C(C)C)n2CC(=O)O.
What is the InChIKey of 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid?
The InChIKey is VHTSSHIAUFAFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-13(18)10-5-6-12-11(7-10)16-15(9(2)3)17(12)8-14(19)20/h5-7,9H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid?
2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 94743145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).