3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid

C17H26N2O3 — CID 122029016

IUPAC3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCCC1CN(Cc2cccc(C(=O)O)c2)CCN1CC(C)O
InChIInChI=1S/C17H26N2O3/c1-3-16-12-18(7-8-19(16)10-13(2)20)11-14-5-4-6-15(9-14)17(21)22/h4-6,9,13,16,20H,3,7-8,10-12H2,1-2H3,(H,21,22)
InChIKeyRYNJQZVLUCOVJL-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.66
Rot. Bonds6

About 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid

3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122029016) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122029016
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCCC1CN(Cc2cccc(C(=O)O)c2)CCN1CC(C)O
InChIInChI=1S/C17H26N2O3/c1-3-16-12-18(7-8-19(16)10-13(2)20)11-14-5-4-6-15(9-14)17(21)22/h4-6,9,13,16,20H,3,7-8,10-12H2,1-2H3,(H,21,22)
InChIKeyRYNJQZVLUCOVJL-UHFFFAOYSA-N
XLogP1.66
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
CID 122035094
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 63619720
1-[2-ethyl-4-[(4-methylquinazolin-2-yl)methyl]piperazin-1-yl]propan-2-ol
CID 71932952
3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 95309881
(2R)-1-[(2R)-1,4-dibenzylpiperazin-2-yl]propan-2-ol
CID 100942318
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
CID 45072728
(2S)-1-[(2S)-2-ethyl-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 98767261
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid (CID 122029016) is 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid is CCC1CN(Cc2cccc(C(=O)O)c2)CCN1CC(C)O.
What is the InChIKey of 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is RYNJQZVLUCOVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-16-12-18(7-8-19(16)10-13(2)20)11-14-5-4-6-15(9-14)17(21)22/h4-6,9,13,16,20H,3,7-8,10-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid?
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 306.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).