5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid

C17H18ClN3O2 — CID 12784713

IUPAC5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
SMILESNc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C17H18ClN3O2/c18-12-1-4-14(5-2-12)20-7-9-21(10-8-20)16-6-3-13(19)11-15(16)17(22)23/h1-6,11H,7-10,19H2,(H,22,23)
InChIKeyIZYUXQIOIYQDHT-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.95
Rot. Bonds3

About 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid

5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid (PubChem CID 12784713) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
PubChem CID12784713
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
SMILESNc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C17H18ClN3O2/c18-12-1-4-14(5-2-12)20-7-9-21(10-8-20)16-6-3-13(19)11-15(16)17(22)23/h1-6,11H,7-10,19H2,(H,22,23)
InChIKeyIZYUXQIOIYQDHT-UHFFFAOYSA-N
XLogP2.95
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[4-(4-chlorophenyl)piperazin-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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid (CID 12784713) is 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid is Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
The InChIKey is IZYUXQIOIYQDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-12-1-4-14(5-2-12)20-7-9-21(10-8-20)16-6-3-13(19)11-15(16)17(22)23/h1-6,11H,7-10,19H2,(H,22,23).
What are the key properties of 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid has a molecular weight of 331.80 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 12784713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).