4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid

C22H28N2O2 — CID 4741691

IUPAC4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)c1ccc(C(C)N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-16(2)18-4-6-19(7-5-18)17(3)23-12-14-24(15-13-23)21-10-8-20(9-11-21)22(25)26/h4-11,16-17H,12-15H2,1-3H3,(H,25,26)
InChIKeyDHNPFOYTMGFBOC-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.39
Rot. Bonds5

About 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid

4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 4741691) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
PubChem CID4741691
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)c1ccc(C(C)N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-16(2)18-4-6-19(7-5-18)17(3)23-12-14-24(15-13-23)21-10-8-20(9-11-21)22(25)26/h4-11,16-17H,12-15H2,1-3H3,(H,25,26)
InChIKeyDHNPFOYTMGFBOC-UHFFFAOYSA-N
XLogP4.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741719
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
4-[1-(4-phenylpiperazin-1-yl)ethyl]phenol
CID 82957492
4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
CID 66975271
N-tert-butyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110405
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
N,N-dimethyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 138530380
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25336879
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid (CID 4741691) is 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid is CC(C)c1ccc(C(C)N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is DHNPFOYTMGFBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16(2)18-4-6-19(7-5-18)17(3)23-12-14-24(15-13-23)21-10-8-20(9-11-21)22(25)26/h4-11,16-17H,12-15H2,1-3H3,(H,25,26).
What are the key properties of 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid?
4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 352.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 4741691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).