methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

C15H23N3O3Si — CID 169304257

IUPACmethyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2ncn(COCC[Si](C)(C)C)c2cc1N
InChIInChI=1S/C15H23N3O3Si/c1-20-15(19)11-7-13-14(8-12(11)16)18(9-17-13)10-21-5-6-22(2,3)4/h7-9H,5-6,10,16H2,1-4H3
InChIKeyPKGDFFCGMIJWGK-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.72
Rot. Bonds6

About methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (PubChem CID 169304257) has the molecular formula C15H23N3O3Si and a molecular weight of 321.45 g/mol. Its IUPAC name is methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
PubChem CID169304257
Molecular FormulaC15H23N3O3Si
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Namemethyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2ncn(COCC[Si](C)(C)C)c2cc1N
InChIInChI=1S/C15H23N3O3Si/c1-20-15(19)11-7-13-14(8-12(11)16)18(9-17-13)10-21-5-6-22(2,3)4/h7-9H,5-6,10,16H2,1-4H3
InChIKeyPKGDFFCGMIJWGK-UHFFFAOYSA-N
XLogP2.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (CID 169304257) is methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is COC(=O)c1cc2ncn(COCC[Si](C)(C)C)c2cc1N.
What is the InChIKey of methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The InChIKey is PKGDFFCGMIJWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3Si/c1-20-15(19)11-7-13-14(8-12(11)16)18(9-17-13)10-21-5-6-22(2,3)4/h7-9H,5-6,10,16H2,1-4H3.
What are the key properties of methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate has a molecular weight of 321.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 169304257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).