3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid

C21H24N2O3 — CID 72908601

IUPAC3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid
SMILESCN(C)c1ccccc1C(=O)N1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C21H24N2O3/c1-22(2)19-11-4-3-10-18(19)20(24)23-12-6-9-17(14-23)15-7-5-8-16(13-15)21(25)26/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,25,26)
InChIKeyDVORYEUBXSHHQQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.47
Rot. Bonds4

About 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid

3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid (PubChem CID 72908601) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid
PubChem CID72908601
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid
SMILESCN(C)c1ccccc1C(=O)N1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C21H24N2O3/c1-22(2)19-11-4-3-10-18(19)20(24)23-12-6-9-17(14-23)15-7-5-8-16(13-15)21(25)26/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,25,26)
InChIKeyDVORYEUBXSHHQQ-UHFFFAOYSA-N
XLogP3.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid (CID 72908601) is 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid is CN(C)c1ccccc1C(=O)N1CCCC(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid?
The InChIKey is DVORYEUBXSHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22(2)19-11-4-3-10-18(19)20(24)23-12-6-9-17(14-23)15-7-5-8-16(13-15)21(25)26/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid?
3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72908601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).