ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate

C29H53NO2Si — CID 56984588

IUPACethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C29H53NO2Si/c1-7-32-28(31)26-20-22-27(23-21-26)30-24-18-16-14-12-10-8-9-11-13-15-17-19-25-33(5,6)29(2,3)4/h20-23,30H,7-19,24-25H2,1-6H3
InChIKeyJTWHGRRYHBKBRQ-UHFFFAOYSA-N
MW475.83 g/mol
LogP9.46
Rot. Bonds18

About ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate

ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate (PubChem CID 56984588) has the molecular formula C29H53NO2Si and a molecular weight of 475.83 g/mol. Its IUPAC name is ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
PubChem CID56984588
Molecular FormulaC29H53NO2Si
Molecular Weight475.83 g/mol
Exact Mass475.38
IUPAC Nameethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C29H53NO2Si/c1-7-32-28(31)26-20-22-27(23-21-26)30-24-18-16-14-12-10-8-9-11-13-15-17-19-25-33(5,6)29(2,3)4/h20-23,30H,7-19,24-25H2,1-6H3
InChIKeyJTWHGRRYHBKBRQ-UHFFFAOYSA-N
XLogP9.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate
CID 57071111
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate
CID 21163325
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
CID 86908699

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate?
The IUPAC name of ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate (CID 56984588) is ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate.
What is the SMILES notation for ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate?
The canonical SMILES for ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate is CCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate?
The InChIKey is JTWHGRRYHBKBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO2Si/c1-7-32-28(31)26-20-22-27(23-21-26)30-24-18-16-14-12-10-8-9-11-13-15-17-19-25-33(5,6)29(2,3)4/h20-23,30H,7-19,24-25H2,1-6H3.
What are the key properties of ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate?
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate has a molecular weight of 475.83 g/mol, XLogP of 9.46, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate is sourced from PubChem (CID 56984588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).