2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid

C17H21N3O2 — CID 90406619

IUPAC2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCC3CCCCC3)cn2)c1
InChIInChI=1S/C17H21N3O2/c21-17(22)14-6-8-18-15(10-14)16-11-20(12-19-16)9-7-13-4-2-1-3-5-13/h6,8,10-13H,1-5,7,9H2,(H,21,22)
InChIKeyJJIYEQBZHWJIEX-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.61
Rot. Bonds5

About 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90406619) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90406619
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCC3CCCCC3)cn2)c1
InChIInChI=1S/C17H21N3O2/c21-17(22)14-6-8-18-15(10-14)16-11-20(12-19-16)9-7-13-4-2-1-3-5-13/h6,8,10-13H,1-5,7,9H2,(H,21,22)
InChIKeyJJIYEQBZHWJIEX-UHFFFAOYSA-N
XLogP3.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid (CID 90406619) is 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCC3CCCCC3)cn2)c1.
What is the InChIKey of 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is JJIYEQBZHWJIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(22)14-6-8-18-15(10-14)16-11-20(12-19-16)9-7-13-4-2-1-3-5-13/h6,8,10-13H,1-5,7,9H2,(H,21,22).
What are the key properties of 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclohexylethyl)imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90406619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).