3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid

C17H24N2O3 — CID 122033182

IUPAC3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCN1CCN(Cc2cccc(C(=O)O)c2)C(C)(C)C1=O
InChIInChI=1S/C17H24N2O3/c1-4-8-18-9-10-19(17(2,3)16(18)22)12-13-6-5-7-14(11-13)15(20)21/h5-7,11H,4,8-10,12H2,1-3H3,(H,20,21)
InChIKeyPREDUAXCCYYXGI-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.22
Rot. Bonds5

About 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid

3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 122033182) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
PubChem CID122033182
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
SMILESCCCN1CCN(Cc2cccc(C(=O)O)c2)C(C)(C)C1=O
InChIInChI=1S/C17H24N2O3/c1-4-8-18-9-10-19(17(2,3)16(18)22)12-13-6-5-7-14(11-13)15(20)21/h5-7,11H,4,8-10,12H2,1-3H3,(H,20,21)
InChIKeyPREDUAXCCYYXGI-UHFFFAOYSA-N
XLogP2.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid
CID 122033555
3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 122033180
3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122034723
3-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid
CID 68547247
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid (CID 122033182) is 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid is CCCN1CCN(Cc2cccc(C(=O)O)c2)C(C)(C)C1=O.
What is the InChIKey of 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is PREDUAXCCYYXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-8-18-9-10-19(17(2,3)16(18)22)12-13-6-5-7-14(11-13)15(20)21/h5-7,11H,4,8-10,12H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid?
3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122033182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).