[2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate

C37H39N3O8 — CID 121245117

About [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate

[2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate (PubChem CID 121245117) has the molecular formula C37H39N3O8 and a molecular weight of 653.73 g/mol. Its IUPAC name is [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate
• PubChem CID: 121245117
• Molecular Formula: C37H39N3O8
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.27
• IUPAC Name: [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate
• SMILES: Cc1cccc(C)c1NC(=O)CN1CCN(CC(COc2ccccc2O)OC(=O)c2ccccc2OC(=O)c2ccccc2O)CC1
• InChI: InChI=1S/C37H39N3O8/c1-25-10-9-11-26(2)35(25)38-34(43)23-40-20-18-39(19-21-40)22-27(24-46-33-17-8-6-15-31(33)42)47-37(45)29-13-4-7-16-32(29)48-36(44)28-12-3-5-14-30(28)41/h3-17,27,41-42H,18-24H2,1-2H3,(H,38,43)
• InChIKey: KORYJPRTNADWLZ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate?

The IUPAC name of [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate (CID 121245117) is [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate.

What is the SMILES notation for [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate?

The canonical SMILES for [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate is Cc1cccc(C)c1NC(=O)CN1CCN(CC(COc2ccccc2O)OC(=O)c2ccccc2OC(=O)c2ccccc2O)CC1.

What is the InChIKey of [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate?

The InChIKey is KORYJPRTNADWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O8/c1-25-10-9-11-26(2)35(25)38-34(43)23-40-20-18-39(19-21-40)22-27(24-46-33-17-8-6-15-31(33)42)47-37(45)29-13-4-7-16-32(29)48-36(44)28-12-3-5-14-30(28)41/h3-17,27,41-42H,18-24H2,1-2H3,(H,38,43).

What are the key properties of [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate?

[2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate has a molecular weight of 653.73 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-2-yl]oxycarbonylphenyl] 2-hydroxybenzoate is sourced from PubChem (CID 121245117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).