4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

C20H22ClN3O3 — CID 87799080

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc(-c3ccc(Cl)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C20H22ClN3O3/c1-22-20(10-13-25)14-23(11-12-24(20)19(26)27)18-8-4-16(5-9-18)15-2-6-17(21)7-3-15/h2-9,13,22H,10-12,14H2,1H3,(H,26,27)
InChIKeyZYBLMKPPYBCMMG-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.31
Rot. Bonds5

About 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (PubChem CID 87799080) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
PubChem CID87799080
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc(-c3ccc(Cl)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C20H22ClN3O3/c1-22-20(10-13-25)14-23(11-12-24(20)19(26)27)18-8-4-16(5-9-18)15-2-6-17(21)7-3-15/h2-9,13,22H,10-12,14H2,1H3,(H,26,27)
InChIKeyZYBLMKPPYBCMMG-UHFFFAOYSA-N
XLogP3.31
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (CID 87799080) is 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is CNC1(CC=O)CN(c2ccc(-c3ccc(Cl)cc3)cc2)CCN1C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The InChIKey is ZYBLMKPPYBCMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-22-20(10-13-25)14-23(11-12-24(20)19(26)27)18-8-4-16(5-9-18)15-2-6-17(21)7-3-15/h2-9,13,22H,10-12,14H2,1H3,(H,26,27).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87799080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).