4-(2-piperazin-1-ylethylamino)benzoic acid

C13H19N3O2 — CID 62230184

IUPAC4-(2-piperazin-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCN2CCNCC2)cc1
InChIInChI=1S/C13H19N3O2/c17-13(18)11-1-3-12(4-2-11)15-7-10-16-8-5-14-6-9-16/h1-4,14-15H,5-10H2,(H,17,18)
InChIKeyTZGPUPYDTWDRFG-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.70
Rot. Bonds5

About 4-(2-piperazin-1-ylethylamino)benzoic acid

4-(2-piperazin-1-ylethylamino)benzoic acid (PubChem CID 62230184) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(2-piperazin-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-piperazin-1-ylethylamino)benzoic acid
PubChem CID62230184
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-(2-piperazin-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCN2CCNCC2)cc1
InChIInChI=1S/C13H19N3O2/c17-13(18)11-1-3-12(4-2-11)15-7-10-16-8-5-14-6-9-16/h1-4,14-15H,5-10H2,(H,17,18)
InChIKeyTZGPUPYDTWDRFG-UHFFFAOYSA-N
XLogP0.70
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid
CID 63187540
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
4-benzamido-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447831
N-(2-piperazin-1-ylethyl)-1H-pyrrol-3-amine
CID 115230284
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
CID 43453302
4-(3,3-dimethylbut-1-enyl)-N-(2-piperazin-1-ylethyl)benzamide
CID 72568757
4-[(E)-3,3-dimethylbut-1-enyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 59811465
N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119391119
6-amino-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 58772630

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperazin-1-ylethylamino)benzoic acid?
The IUPAC name of 4-(2-piperazin-1-ylethylamino)benzoic acid (CID 62230184) is 4-(2-piperazin-1-ylethylamino)benzoic acid.
What is the SMILES notation for 4-(2-piperazin-1-ylethylamino)benzoic acid?
The canonical SMILES for 4-(2-piperazin-1-ylethylamino)benzoic acid is O=C(O)c1ccc(NCCN2CCNCC2)cc1.
What is the InChIKey of 4-(2-piperazin-1-ylethylamino)benzoic acid?
The InChIKey is TZGPUPYDTWDRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-13(18)11-1-3-12(4-2-11)15-7-10-16-8-5-14-6-9-16/h1-4,14-15H,5-10H2,(H,17,18).
What are the key properties of 4-(2-piperazin-1-ylethylamino)benzoic acid?
4-(2-piperazin-1-ylethylamino)benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperazin-1-ylethylamino)benzoic acid is sourced from PubChem (CID 62230184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).