3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid

C19H19Cl2N3O3 — CID 166034025

IUPAC3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESNc1cc(Cl)ccc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O3/c20-13-3-1-12(2-4-13)17-11-23(18(25)10-19(26)27)7-8-24(17)16-6-5-14(21)9-15(16)22/h1-6,9,17H,7-8,10-11,22H2,(H,26,27)
InChIKeyYQXDPYHVQPTHNN-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.44
Rot. Bonds4

About 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid

3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 166034025) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid
PubChem CID166034025
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESNc1cc(Cl)ccc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O3/c20-13-3-1-12(2-4-13)17-11-23(18(25)10-19(26)27)7-8-24(17)16-6-5-14(21)9-15(16)22/h1-6,9,17H,7-8,10-11,22H2,(H,26,27)
InChIKeyYQXDPYHVQPTHNN-UHFFFAOYSA-N
XLogP3.44
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid (CID 166034025) is 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid is Nc1cc(Cl)ccc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is YQXDPYHVQPTHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c20-13-3-1-12(2-4-13)17-11-23(18(25)10-19(26)27)7-8-24(17)16-6-5-14(21)9-15(16)22/h1-6,9,17H,7-8,10-11,22H2,(H,26,27).
What are the key properties of 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid?
3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 408.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 166034025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).