3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid

C17H17N3O2 — CID 82145355

IUPAC3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
SMILESCc1cc2nc(-c3ccccn3)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C17H17N3O2/c1-11-9-14-15(10-12(11)2)20(8-6-16(21)22)17(19-14)13-5-3-4-7-18-13/h3-5,7,9-10H,6,8H2,1-2H3,(H,21,22)
InChIKeyXYLZPQOZFIZNCT-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.19
Rot. Bonds4

About 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid

3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid (PubChem CID 82145355) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
PubChem CID82145355
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
SMILESCc1cc2nc(-c3ccccn3)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C17H17N3O2/c1-11-9-14-15(10-12(11)2)20(8-6-16(21)22)17(19-14)13-5-3-4-7-18-13/h3-5,7,9-10H,6,8H2,1-2H3,(H,21,22)
InChIKeyXYLZPQOZFIZNCT-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid (CID 82145355) is 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid is Cc1cc2nc(-c3ccccn3)n(CCC(=O)O)c2cc1C.
What is the InChIKey of 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid?
The InChIKey is XYLZPQOZFIZNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11-9-14-15(10-12(11)2)20(8-6-16(21)22)17(19-14)13-5-3-4-7-18-13/h3-5,7,9-10H,6,8H2,1-2H3,(H,21,22).
What are the key properties of 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid?
3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 82145355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).