2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide

C25H36ClN3O2Si — CID 155738298

IUPAC2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2ccc(NC(=O)CC3C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C25H36ClN3O2Si/c1-32(2,3)7-6-31-15-29-23-13-20(4-5-22(23)28-25(29)26)27-24(30)14-21-18-9-16-8-17(11-18)12-19(21)10-16/h4-5,13,16-19,21H,6-12,14-15H2,1-3H3,(H,27,30)
InChIKeyKLBWCWXNPDGJTP-UHFFFAOYSA-N
MW474.12 g/mol
LogP6.40
Rot. Bonds8

About 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide

2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide (PubChem CID 155738298) has the molecular formula C25H36ClN3O2Si and a molecular weight of 474.12 g/mol. Its IUPAC name is 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide
PubChem CID155738298
Molecular FormulaC25H36ClN3O2Si
Molecular Weight474.12 g/mol
Exact Mass473.23
IUPAC Name2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2ccc(NC(=O)CC3C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C25H36ClN3O2Si/c1-32(2,3)7-6-31-15-29-23-13-20(4-5-22(23)28-25(29)26)27-24(30)14-21-18-9-16-8-17(11-18)12-19(21)10-16/h4-5,13,16-19,21H,6-12,14-15H2,1-3H3,(H,27,30)
InChIKeyKLBWCWXNPDGJTP-UHFFFAOYSA-N
XLogP6.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.12
LogP ≤ 56.40
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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Related Compounds

tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate
CID 155390029
2-(2-adamantyl)-N-[2-(oxolan-3-yloxy)-3H-benzimidazol-5-yl]acetamide
CID 155390027
N-(2-chloro-3H-benzimidazol-5-yl)-2-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)acetamide
CID 155399265
N-(4-isocyanophenyl)-3-[6-nitro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propanamide
CID 140703850
2,7-dichloro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800676
2-(2-adamantyl)-N-(5,6-dimethyl-1,3-benzoxazol-2-yl)acetamide
CID 157093558
1-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclobutane-1-carboxylic acid
CID 67397282
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 129430813
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
8-chloro-7-iodo-1,3-bis(2-trimethylsilylethoxymethyl)imidazo[4,5-b]quinolin-2-one
CID 171842684
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 98729953
2-[(2-chloro-6-methylpyrrolo[3,2-d]pyrimidin-5-yl)methoxy]ethyl-trimethylsilane
CID 164881290

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide?
The IUPAC name of 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide (CID 155738298) is 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide is C[Si](C)(C)CCOCn1c(Cl)nc2ccc(NC(=O)CC3C4CC5CC(C4)CC3C5)cc21.
What is the InChIKey of 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide?
The InChIKey is KLBWCWXNPDGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O2Si/c1-32(2,3)7-6-31-15-29-23-13-20(4-5-22(23)28-25(29)26)27-24(30)14-21-18-9-16-8-17(11-18)12-19(21)10-16/h4-5,13,16-19,21H,6-12,14-15H2,1-3H3,(H,27,30).
What are the key properties of 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide?
2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide has a molecular weight of 474.12 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-N-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]acetamide is sourced from PubChem (CID 155738298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).