diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate

C26H45NO4Si — CID 139768282

IUPACdiethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate
SMILESCCCC[Si](C)(C)CCCCCc1ccc(CCC(N)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H45NO4Si/c1-6-9-20-32(4,5)21-12-10-11-13-22-14-16-23(17-15-22)18-19-26(27,24(28)30-7-2)25(29)31-8-3/h14-17H,6-13,18-21,27H2,1-5H3
InChIKeyHTAWMHRFIAQIDX-UHFFFAOYSA-N
MW463.74 g/mol
LogP5.66
Rot. Bonds16

About diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate

diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate (PubChem CID 139768282) has the molecular formula C26H45NO4Si and a molecular weight of 463.74 g/mol. Its IUPAC name is diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate
PubChem CID139768282
Molecular FormulaC26H45NO4Si
Molecular Weight463.74 g/mol
Exact Mass463.31
IUPAC Namediethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate
SMILESCCCC[Si](C)(C)CCCCCc1ccc(CCC(N)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H45NO4Si/c1-6-9-20-32(4,5)21-12-10-11-13-22-14-16-23(17-15-22)18-19-26(27,24(28)30-7-2)25(29)31-8-3/h14-17H,6-13,18-21,27H2,1-5H3
InChIKeyHTAWMHRFIAQIDX-UHFFFAOYSA-N
XLogP5.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate
CID 139768114
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
diethyl 2-amino-2-[2-[4-[3-[methyl(diphenyl)silyl]propoxy]phenyl]ethyl]propanedioate
CID 139768392
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
ethyl 2-(4-butylphenoxy)-2,2-difluoroacetate
CID 113322624
ethyl 4-octylbenzoate
CID 19591720
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate
CID 139768120
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate (CID 139768282) is diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate is CCCC[Si](C)(C)CCCCCc1ccc(CCC(N)(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate?
The InChIKey is HTAWMHRFIAQIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO4Si/c1-6-9-20-32(4,5)21-12-10-11-13-22-14-16-23(17-15-22)18-19-26(27,24(28)30-7-2)25(29)31-8-3/h14-17H,6-13,18-21,27H2,1-5H3.
What are the key properties of diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate?
diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate has a molecular weight of 463.74 g/mol, XLogP of 5.66, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-[2-[4-[5-[butyl(dimethyl)silyl]pentyl]phenyl]ethyl]propanedioate is sourced from PubChem (CID 139768282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).