ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate

C31H40Cl2N4O6S — CID 68748420

About ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate (PubChem CID 68748420) has the molecular formula C31H40Cl2N4O6S and a molecular weight of 667.66 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate
• PubChem CID: 68748420
• Molecular Formula: C31H40Cl2N4O6S
• Molecular Weight: 667.66 g/mol
• Exact Mass: 666.20
• IUPAC Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate
• SMILES: CCOC(=O)CN(CCCN1CCOCC1)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1cccs1
• InChI: InChI=1S/C31H40Cl2N4O6S/c1-2-43-30(40)22-35(12-4-11-34-14-16-42-17-15-34)28(38)20-26-31(41)37(27(33)19-23-6-8-24(32)9-7-23)21-29(39)36(26)13-10-25-5-3-18-44-25/h3,5-9,18,26-27H,2,4,10-17,19-22H2,1H3
• InChIKey: FKFHDAKISQANKD-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 99.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.66
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate?

The IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate (CID 68748420) is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate?

The canonical SMILES for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate is CCOC(=O)CN(CCCN1CCOCC1)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1cccs1.

What is the InChIKey of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate?

The InChIKey is FKFHDAKISQANKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O6S/c1-2-43-30(40)22-35(12-4-11-34-14-16-42-17-15-34)28(38)20-26-31(41)37(27(33)19-23-6-8-24(32)9-7-23)21-29(39)36(26)13-10-25-5-3-18-44-25/h3,5-9,18,26-27H,2,4,10-17,19-22H2,1H3.

What are the key properties of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate?

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate has a molecular weight of 667.66 g/mol, XLogP of 3.30, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-(3-morpholin-4-ylpropyl)amino]acetate is sourced from PubChem (CID 68748420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).