2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid

C16H23NO3Si — CID 69006126

IUPAC2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid
SMILESCCC(C#C[Si](C)(C)C)(Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H23NO3Si/c1-6-16(15(18)19,11-12-21(3,4)5)17-13-7-9-14(20-2)10-8-13/h7-10,17H,6H2,1-5H3,(H,18,19)
InChIKeyHZHWNSFVQPMMDT-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.22
Rot. Bonds5

About 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid

2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid (PubChem CID 69006126) has the molecular formula C16H23NO3Si and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid.

Molecular Properties

Compound Name2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid
PubChem CID69006126
Molecular FormulaC16H23NO3Si
Molecular Weight305.45 g/mol
Exact Mass305.14
IUPAC Name2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid
SMILESCCC(C#C[Si](C)(C)C)(Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H23NO3Si/c1-6-16(15(18)19,11-12-21(3,4)5)17-13-7-9-14(20-2)10-8-13/h7-10,17H,6H2,1-5H3,(H,18,19)
InChIKeyHZHWNSFVQPMMDT-UHFFFAOYSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
CID 64917422
2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
CID 105484472
1-ethyl-2-(4-methoxyphenyl)-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 173146876
2-(4-methoxyanilino)-2,5-dimethylhexanoic acid
CID 60992410
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
2-(4-methoxyanilino)-2-methylpentanamide
CID 54889125
2-(4-methoxyanilino)-2-phenylbutan-1-ol
CID 61045130

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid?
The IUPAC name of 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid (CID 69006126) is 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid.
What is the SMILES notation for 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid?
The canonical SMILES for 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid is CCC(C#C[Si](C)(C)C)(Nc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid?
The InChIKey is HZHWNSFVQPMMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3Si/c1-6-16(15(18)19,11-12-21(3,4)5)17-13-7-9-14(20-2)10-8-13/h7-10,17H,6H2,1-5H3,(H,18,19).
What are the key properties of 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid?
2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid has a molecular weight of 305.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid is sourced from PubChem (CID 69006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).