2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide

C28H28Cl2N4O3 — CID 68751217

IUPAC2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1Cc1ccncc1)NCCc1ccccc1
InChIInChI=1S/C28H28Cl2N4O3/c29-23-7-6-22(24(30)16-23)11-15-33-19-27(36)34(18-21-8-12-31-13-9-21)25(28(33)37)17-26(35)32-14-10-20-4-2-1-3-5-20/h1-9,12-13,16,25H,10-11,14-15,17-19H2,(H,32,35)
InChIKeyCCGVLCZDDXGMHQ-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.92
Rot. Bonds10

About 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide (PubChem CID 68751217) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
PubChem CID68751217
Molecular FormulaC28H28Cl2N4O3
Molecular Weight539.46 g/mol
Exact Mass538.15
IUPAC Name2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1Cc1ccncc1)NCCc1ccccc1
InChIInChI=1S/C28H28Cl2N4O3/c29-23-7-6-22(24(30)16-23)11-15-33-19-27(36)34(18-21-8-12-31-13-9-21)25(28(33)37)17-26(35)32-14-10-20-4-2-1-3-5-20/h1-9,12-13,16,25H,10-11,14-15,17-19H2,(H,32,35)
InChIKeyCCGVLCZDDXGMHQ-UHFFFAOYSA-N
XLogP3.92
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide 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 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide (CID 68751217) is 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide is O=C(CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1Cc1ccncc1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is CCGVLCZDDXGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c29-23-7-6-22(24(30)16-23)11-15-33-19-27(36)34(18-21-8-12-31-13-9-21)25(28(33)37)17-26(35)32-14-10-20-4-2-1-3-5-20/h1-9,12-13,16,25H,10-11,14-15,17-19H2,(H,32,35).
What are the key properties of 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide?
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 539.46 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 68751217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).