ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate

C26H39ClN2O3Si — CID 67809990

About ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate

ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate (PubChem CID 67809990) has the molecular formula C26H39ClN2O3Si and a molecular weight of 491.15 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate
• PubChem CID: 67809990
• Molecular Formula: C26H39ClN2O3Si
• Molecular Weight: 491.15 g/mol
• Exact Mass: 490.24
• IUPAC Name: ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NCCNCC(O[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C26H39ClN2O3Si/c1-7-31-25(30)17-20-11-13-23(14-12-20)29-16-15-28-19-24(21-9-8-10-22(27)18-21)32-33(5,6)26(2,3)4/h8-14,18,24,28-29H,7,15-17,19H2,1-6H3
• InChIKey: WENRVTPZEMKQSI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.15
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate (CID 67809990) is ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NCCNCC(O[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)cc1.

What is the InChIKey of ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate?

The InChIKey is WENRVTPZEMKQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN2O3Si/c1-7-31-25(30)17-20-11-13-23(14-12-20)29-16-15-28-19-24(21-9-8-10-22(27)18-21)32-33(5,6)26(2,3)4/h8-14,18,24,28-29H,7,15-17,19H2,1-6H3.

What are the key properties of ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate?

ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate has a molecular weight of 491.15 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate is sourced from PubChem (CID 67809990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).