3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid

C17H19N3O3 — CID 174718580

IUPAC3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid
SMILESCC(=O)N1CCC(c2cn(-c3cccc(C(=O)O)c3)cn2)CC1
InChIInChI=1S/C17H19N3O3/c1-12(21)19-7-5-13(6-8-19)16-10-20(11-18-16)15-4-2-3-14(9-15)17(22)23/h2-4,9-11,13H,5-8H2,1H3,(H,22,23)
InChIKeyRJMAAWKIYOIOJZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.30
Rot. Bonds3

About 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid

3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid (PubChem CID 174718580) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid
PubChem CID174718580
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid
SMILESCC(=O)N1CCC(c2cn(-c3cccc(C(=O)O)c3)cn2)CC1
InChIInChI=1S/C17H19N3O3/c1-12(21)19-7-5-13(6-8-19)16-10-20(11-18-16)15-4-2-3-14(9-15)17(22)23/h2-4,9-11,13H,5-8H2,1H3,(H,22,23)
InChIKeyRJMAAWKIYOIOJZ-UHFFFAOYSA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-cyclopropylimidazol-1-yl)naphthalene-2-carboxylic acid
CID 137435694
3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
3-(4-prop-1-enylimidazol-1-yl)benzoic acid
CID 174718560
1-[4-(6-phenoxy-2-pyridinyl)piperidin-1-yl]ethanone
CID 95821984
1-[4-[1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-pentan-3-ylphenyl)methyl]-3-pyridinyl]imidazol-4-yl]piperidin-1-yl]ethanone
CID 175382827
6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylic acid
CID 142499862
[3-[1-(3-fluorophenyl)imidazol-4-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174516086
(4-fluorophenyl)-[3-(1-phenylimidazol-4-yl)piperidin-1-yl]methanone
CID 174501896
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
3-(4-cyclopropylimidazol-1-yl)-N-[5-(4-cyclopropyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzamide
CID 66628771
3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid
CID 110112133
1-[3-(3-cyclopropylpyrazol-1-yl)phenyl]ethanone
CID 79167207

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid (CID 174718580) is 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid is CC(=O)N1CCC(c2cn(-c3cccc(C(=O)O)c3)cn2)CC1.
What is the InChIKey of 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid?
The InChIKey is RJMAAWKIYOIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12(21)19-7-5-13(6-8-19)16-10-20(11-18-16)15-4-2-3-14(9-15)17(22)23/h2-4,9-11,13H,5-8H2,1H3,(H,22,23).
What are the key properties of 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid?
3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-acetylpiperidin-4-yl)imidazol-1-yl]benzoic acid is sourced from PubChem (CID 174718580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).