benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid

C22H28BrN3O3Si — CID 175808728

IUPACbenzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid
SMILESC[Si](C)(C)CCOCn1c(CN(Cc2ccccc2)C(=O)O)nc2ccc(Br)cc21
InChIInChI=1S/C22H28BrN3O3Si/c1-30(2,3)12-11-29-16-26-20-13-18(23)9-10-19(20)24-21(26)15-25(22(27)28)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3,(H,27,28)
InChIKeyOIDQRKRJTWKOCI-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.79
Rot. Bonds9

About benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid

benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid (PubChem CID 175808728) has the molecular formula C22H28BrN3O3Si and a molecular weight of 490.47 g/mol. Its IUPAC name is benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid
PubChem CID175808728
Molecular FormulaC22H28BrN3O3Si
Molecular Weight490.47 g/mol
Exact Mass489.11
IUPAC Namebenzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid
SMILESC[Si](C)(C)CCOCn1c(CN(Cc2ccccc2)C(=O)O)nc2ccc(Br)cc21
InChIInChI=1S/C22H28BrN3O3Si/c1-30(2,3)12-11-29-16-26-20-13-18(23)9-10-19(20)24-21(26)15-25(22(27)28)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3,(H,27,28)
InChIKeyOIDQRKRJTWKOCI-UHFFFAOYSA-N
XLogP5.79
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid (CID 175808728) is benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid is C[Si](C)(C)CCOCn1c(CN(Cc2ccccc2)C(=O)O)nc2ccc(Br)cc21.
What is the InChIKey of benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid?
The InChIKey is OIDQRKRJTWKOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3Si/c1-30(2,3)12-11-29-16-26-20-13-18(23)9-10-19(20)24-21(26)15-25(22(27)28)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3,(H,27,28).
What are the key properties of benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid?
benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid has a molecular weight of 490.47 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 175808728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).