ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate

C17H25NO2Si — CID 156809133

IUPACethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate
SMILESCCOC(=O)C(C)(C)Nc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C17H25NO2Si/c1-7-20-16(19)17(2,3)18-15-10-8-14(9-11-15)12-13-21(4,5)6/h8-11,18H,7H2,1-6H3
InChIKeyAYHKFCGOOAXYIM-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.67
Rot. Bonds4

About ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate

ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate (PubChem CID 156809133) has the molecular formula C17H25NO2Si and a molecular weight of 303.48 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate
PubChem CID156809133
Molecular FormulaC17H25NO2Si
Molecular Weight303.48 g/mol
Exact Mass303.17
IUPAC Nameethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate
SMILESCCOC(=O)C(C)(C)Nc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C17H25NO2Si/c1-7-20-16(19)17(2,3)18-15-10-8-14(9-11-15)12-13-21(4,5)6/h8-11,18H,7H2,1-6H3
InChIKeyAYHKFCGOOAXYIM-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(formamidomethyl)anilino]-2-methylpropanoate
CID 143723978
ethyl 2-[4-(6-amino-2-pyridinyl)anilino]-2-methylpropanoate
CID 156541037
ethyl 2-methyl-2-[(1-methylbenzimidazol-5-yl)amino]propanoate
CID 115128693
ethyl 3-[[3-hydroxy-5-(2-trimethylsilylethynyl)pyridine-2-carbonyl]amino]-2,2-dimethylpropanoate
CID 168937760
ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
CID 23623126
2-trimethylsilyloxyethyl 2-anilino-2-methylpropanoate
CID 122215971
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
CID 23563115
2-[4-(2-trimethylsilylethynyl)phenyl]acetic acid
CID 19957500
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
ethyl 2-(4-bromoanilino)-2-cyclopropylpropanoate
CID 54890637
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate
CID 159438295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate (CID 156809133) is ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate is CCOC(=O)C(C)(C)Nc1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate?
The InChIKey is AYHKFCGOOAXYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2Si/c1-7-20-16(19)17(2,3)18-15-10-8-14(9-11-15)12-13-21(4,5)6/h8-11,18H,7H2,1-6H3.
What are the key properties of ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate?
ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate has a molecular weight of 303.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-(2-trimethylsilylethynyl)anilino]propanoate is sourced from PubChem (CID 156809133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).