4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid

C22H26N2O3 — CID 66751049

IUPAC4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H26N2O3/c1-22(2,3)18-6-4-5-7-19(18)23-12-14-24(15-13-23)20(25)16-8-10-17(11-9-16)21(26)27/h4-11H,12-15H2,1-3H3,(H,26,27)
InChIKeyPTAMSLYHEHTWRZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.64
Rot. Bonds3

About 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid

4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 66751049) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID66751049
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H26N2O3/c1-22(2,3)18-6-4-5-7-19(18)23-12-14-24(15-13-23)20(25)16-8-10-17(11-9-16)21(26)27/h4-11H,12-15H2,1-3H3,(H,26,27)
InChIKeyPTAMSLYHEHTWRZ-UHFFFAOYSA-N
XLogP3.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid (CID 66751049) is 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid is CC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is PTAMSLYHEHTWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(2,3)18-6-4-5-7-19(18)23-12-14-24(15-13-23)20(25)16-8-10-17(11-9-16)21(26)27/h4-11H,12-15H2,1-3H3,(H,26,27).
What are the key properties of 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid?
4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 66751049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).