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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Related Compounds

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 59261795
2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2-ethyl-4-methylphenyl)piperazin-1-yl]ethanone
CID 163854147
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 59261689
2-(3-chloro-4-hydroxyphenyl)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethanone
CID 59261888
(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one
CID 143237811
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 59261834
2-(3-chloro-2-fluorophenyl)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethanone
CID 59261898
3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid
CID 166034020
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
CID 59261663
(E)-1-[4-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 143237622
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 59261899
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 59261653

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).