tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

C33H49ClN2O6 — CID 159159754

About tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 159159754) has the molecular formula C33H49ClN2O6 and a molecular weight of 605.22 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 159159754
• Molecular Formula: C33H49ClN2O6
• Molecular Weight: 605.22 g/mol
• Exact Mass: 604.33
• IUPAC Name: tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
• SMILES: CC(C)(C)OC(=O)CCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C33H49ClN2O6/c1-33(2,3)42-31(37)10-7-20-38-22-24-40-26-27-41-25-23-39-21-19-35-15-17-36(18-16-35)32(28-8-5-4-6-9-28)29-11-13-30(34)14-12-29/h4-6,8-9,11-14,32H,7,10,15-27H2,1-3H3
• InChIKey: KKIMUNWNJJHTTD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 69.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.22
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 159159754) is tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is CC(C)(C)OC(=O)CCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?

The InChIKey is KKIMUNWNJJHTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49ClN2O6/c1-33(2,3)42-31(37)10-7-20-38-22-24-40-26-27-41-25-23-39-21-19-35-15-17-36(18-16-35)32(28-8-5-4-6-9-28)29-11-13-30(34)14-12-29/h4-6,8-9,11-14,32H,7,10,15-27H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?

tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 605.22 g/mol, XLogP of 5.24, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 159159754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).