ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate

C31H36N2O6 — CID 59041833

About ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate

ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 59041833) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
• PubChem CID: 59041833
• Molecular Formula: C31H36N2O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(CN(Cc3ccccc3)CC3CCCO3)c2)c(C)c1
• InChI: InChI=1S/C31H36N2O6/c1-4-37-31(36)30(35)32-25-15-21(2)29(22(3)16-25)39-26-12-13-28(34)24(17-26)19-33(20-27-11-8-14-38-27)18-23-9-6-5-7-10-23/h5-7,9-10,12-13,15-17,27,34H,4,8,11,14,18-20H2,1-3H3,(H,32,35)
• InChIKey: LYJPJBBYUAZGPI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?

The IUPAC name of ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate (CID 59041833) is ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?

The canonical SMILES for ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(CN(Cc3ccccc3)CC3CCCO3)c2)c(C)c1.

What is the InChIKey of ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?

The InChIKey is LYJPJBBYUAZGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-4-37-31(36)30(35)32-25-15-21(2)29(22(3)16-25)39-26-12-13-28(34)24(17-26)19-33(20-27-11-8-14-38-27)18-23-9-6-5-7-10-23/h5-7,9-10,12-13,15-17,27,34H,4,8,11,14,18-20H2,1-3H3,(H,32,35).

What are the key properties of ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate?

ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 532.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 59041833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).