tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate

C24H38BN3O5 — CID 169121227

IUPACtert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
SMILESCc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2n1CC(C)(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38BN3O5/c1-16-26-18-13-11-12-17(25-32-22(5,6)23(7,8)33-25)19(18)28(16)15-24(9,30)14-27(10)20(29)31-21(2,3)4/h11-13,30H,14-15H2,1-10H3
InChIKeyONDYSIDTLIDPGL-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate

tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate (PubChem CID 169121227) has the molecular formula C24H38BN3O5 and a molecular weight of 459.40 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
PubChem CID169121227
Molecular FormulaC24H38BN3O5
Molecular Weight459.40 g/mol
Exact Mass459.29
IUPAC Nametert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
SMILESCc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2n1CC(C)(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38BN3O5/c1-16-26-18-13-11-12-17(25-32-22(5,6)23(7,8)33-25)19(18)28(16)15-24(9,30)14-27(10)20(29)31-21(2,3)4/h11-13,30H,14-15H2,1-10H3
InChIKeyONDYSIDTLIDPGL-UHFFFAOYSA-N
XLogP3.26
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-ethoxy-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
CID 169121650
tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate
CID 169121182
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate
CID 171108179
1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid
CID 75487488
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate
CID 126676203
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate
CID 162438447
tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate
CID 140798472
tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
CID 90175986

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate (CID 169121227) is tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate is Cc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2n1CC(C)(O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate?
The InChIKey is ONDYSIDTLIDPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BN3O5/c1-16-26-18-13-11-12-17(25-32-22(5,6)23(7,8)33-25)19(18)28(16)15-24(9,30)14-27(10)20(29)31-21(2,3)4/h11-13,30H,14-15H2,1-10H3.
What are the key properties of tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate?
tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate has a molecular weight of 459.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 169121227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).