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

C25H40BN3O5 — CID 169121650

IUPACtert-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
SMILESCCOC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C25H40BN3O5/c1-11-31-18(15-28(10)22(30)32-23(3,4)5)16-29-17(2)27-20-14-12-13-19(21(20)29)26-33-24(6,7)25(8,9)34-26/h12-14,18H,11,15-16H2,1-10H3
InChIKeyCYZVYUORDLPDGW-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.92
Rot. Bonds7

About 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

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 (PubChem CID 169121650) has the molecular formula C25H40BN3O5 and a molecular weight of 473.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169121650
Molecular FormulaC25H40BN3O5
Molecular Weight473.42 g/mol
Exact Mass473.31
IUPAC Nametert-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
SMILESCCOC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C25H40BN3O5/c1-11-31-18(15-28(10)22(30)32-23(3,4)5)16-29-17(2)27-20-14-12-13-19(21(20)29)26-33-24(6,7)25(8,9)34-26/h12-14,18H,11,15-16H2,1-10H3
InChIKeyCYZVYUORDLPDGW-UHFFFAOYSA-N
XLogP3.92
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
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-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
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-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
CID 174055431
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-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate
CID 171108179
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
1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid
CID 75487488
tert-butyl 7-(hydroxymethyl)-2-methylbenzimidazole-1-carboxylate
CID 126676203
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 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-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 158099904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cccc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of 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?
The InChIKey is CYZVYUORDLPDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BN3O5/c1-11-31-18(15-28(10)22(30)32-23(3,4)5)16-29-17(2)27-20-14-12-13-19(21(20)29)26-33-24(6,7)25(8,9)34-26/h12-14,18H,11,15-16H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 473.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169121650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).