2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid

C16H24N2O2 — CID 119135339

IUPAC2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-13(15(19)20)17-9-10-18(16(2,3)12-17)11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,20)
InChIKeyLOCRCZOPOBJQFA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.06
Rot. Bonds4

About 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid

2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid (PubChem CID 119135339) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid
PubChem CID119135339
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-13(15(19)20)17-9-10-18(16(2,3)12-17)11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,20)
InChIKeyLOCRCZOPOBJQFA-UHFFFAOYSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid
CID 124623182
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
4-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)pentan-1-one
CID 120565406
2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 136523930
5-(4-benzyl-3,3-dimethylpiperazin-1-yl)pyrazine-2-carboxylic acid
CID 122048029
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one
CID 119878630
4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 122029124
1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111116576
2-[4-(3-phenylpropanoyl)piperazin-1-yl]propanoic acid
CID 62317075
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid (CID 119135339) is 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid is CC(C(=O)O)N1CCN(Cc2ccccc2)C(C)(C)C1.
What is the InChIKey of 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid?
The InChIKey is LOCRCZOPOBJQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(15(19)20)17-9-10-18(16(2,3)12-17)11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid?
2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 119135339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).