3-(2-butylpiperazin-1-yl)benzoic acid

C15H22N2O2 — CID 75088491

IUPAC3-(2-butylpiperazin-1-yl)benzoic acid
SMILESCCCCC1CNCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O2/c1-2-3-6-14-11-16-8-9-17(14)13-7-4-5-12(10-13)15(18)19/h4-5,7,10,14,16H,2-3,6,8-9,11H2,1H3,(H,18,19)
InChIKeySOTGCDBLQJUZIS-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.35
Rot. Bonds5

About 3-(2-butylpiperazin-1-yl)benzoic acid

3-(2-butylpiperazin-1-yl)benzoic acid (PubChem CID 75088491) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(2-butylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-butylpiperazin-1-yl)benzoic acid
PubChem CID75088491
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-(2-butylpiperazin-1-yl)benzoic acid
SMILESCCCCC1CNCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O2/c1-2-3-6-14-11-16-8-9-17(14)13-7-4-5-12(10-13)15(18)19/h4-5,7,10,14,16H,2-3,6,8-9,11H2,1H3,(H,18,19)
InChIKeySOTGCDBLQJUZIS-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-(2-butylpiperazin-1-yl)benzoic acid (CID 75088491) is 3-(2-butylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-butylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-(2-butylpiperazin-1-yl)benzoic acid is CCCCC1CNCCN1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-butylpiperazin-1-yl)benzoic acid?
The InChIKey is SOTGCDBLQJUZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-3-6-14-11-16-8-9-17(14)13-7-4-5-12(10-13)15(18)19/h4-5,7,10,14,16H,2-3,6,8-9,11H2,1H3,(H,18,19).
What are the key properties of 3-(2-butylpiperazin-1-yl)benzoic acid?
3-(2-butylpiperazin-1-yl)benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 75088491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).