4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid

C16H24N2O2 — CID 66975271

IUPAC4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
SMILESCCCC(C)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-3-4-13(2)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(19)20/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyLHUXPQJUAORHBX-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.70
Rot. Bonds5

About 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid

4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 66975271) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
PubChem CID66975271
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
SMILESCCCC(C)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-3-4-13(2)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(19)20/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyLHUXPQJUAORHBX-UHFFFAOYSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741691
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76948954
4-(4-butan-2-ylpiperazin-1-yl)phenol;dihydrobromide
CID 20519340
3-(4-phenylpiperazin-1-yl)butan-1-amine
CID 60914326
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 57442577
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-[4-(1-morpholin-4-ylpropan-2-yl)piperazin-1-yl]benzamide
CID 84596127

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid (CID 66975271) is 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid is CCCC(C)N1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is LHUXPQJUAORHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-4-13(2)17-9-11-18(12-10-17)15-7-5-14(6-8-15)16(19)20/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid?
4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 66975271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).