2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C37H37Cl3N4O3 — CID 88980645

About 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 88980645) has the molecular formula C37H37Cl3N4O3 and a molecular weight of 692.09 g/mol. Its IUPAC name is 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• PubChem CID: 88980645
• Molecular Formula: C37H37Cl3N4O3
• Molecular Weight: 692.09 g/mol
• Exact Mass: 690.19
• IUPAC Name: 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
• SMILES: Nc1ccc(CCN2CC(=O)N(CCC(c3ccccc3)c3ccccc3)C(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)c(Cl)c1
• InChI: InChI=1S/C37H37Cl3N4O3/c38-29-13-11-27(32(39)21-29)15-18-42-35(45)23-34-37(47)43(19-16-28-12-14-30(41)22-33(28)40)24-36(46)44(34)20-17-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-22,31,34H,15-20,23-24,41H2,(H,42,45)
• InChIKey: IVJKQMJBJUBQGI-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.09
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The IUPAC name of 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 88980645) is 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is Nc1ccc(CCN2CC(=O)N(CCC(c3ccccc3)c3ccccc3)C(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)c(Cl)c1.

What is the InChIKey of 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

The InChIKey is IVJKQMJBJUBQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl3N4O3/c38-29-13-11-27(32(39)21-29)15-18-42-35(45)23-34-37(47)43(19-16-28-12-14-30(41)22-33(28)40)24-36(46)44(34)20-17-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-22,31,34H,15-20,23-24,41H2,(H,42,45).

What are the key properties of 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?

2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 692.09 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-amino-2-chlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 88980645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).