2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid

C16H24N2O2 — CID 28802287

IUPAC2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid
SMILESCC(C)(C)CN1CCN(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-17-8-10-18(11-9-17)14-7-5-4-6-13(14)15(19)20/h4-7H,8-12H2,1-3H3,(H,19,20)
InChIKeyZZWODZUAIJNMBX-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.55
Rot. Bonds3

About 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid

2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid (PubChem CID 28802287) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid
PubChem CID28802287
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid
SMILESCC(C)(C)CN1CCN(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-17-8-10-18(11-9-17)14-7-5-4-6-13(14)15(19)20/h4-7H,8-12H2,1-3H3,(H,19,20)
InChIKeyZZWODZUAIJNMBX-UHFFFAOYSA-N
XLogP2.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid (CID 28802287) is 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid is CC(C)(C)CN1CCN(c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid?
The InChIKey is ZZWODZUAIJNMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)12-17-8-10-18(11-9-17)14-7-5-4-6-13(14)15(19)20/h4-7H,8-12H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid?
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 28802287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).