tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate

C20H28BrNO4 — CID 177266938

IUPACtert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate
SMILESCCCCOCCN(Cc1ccc2cc(Br)oc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28BrNO4/c1-5-6-10-24-11-9-22(19(23)26-20(2,3)4)14-15-7-8-16-13-18(21)25-17(16)12-15/h7-8,12-13H,5-6,9-11,14H2,1-4H3
InChIKeyVNPRVWLGNMDWOT-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.75
Rot. Bonds8

About tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate

tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate (PubChem CID 177266938) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate
PubChem CID177266938
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Nametert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate
SMILESCCCCOCCN(Cc1ccc2cc(Br)oc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28BrNO4/c1-5-6-10-24-11-9-22(19(23)26-20(2,3)4)14-15-7-8-16-13-18(21)25-17(16)12-15/h7-8,12-13H,5-6,9-11,14H2,1-4H3
InChIKeyVNPRVWLGNMDWOT-UHFFFAOYSA-N
XLogP5.75
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate
CID 177267059
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]carbamate
CID 177267151
tert-butyl N-[(3-bromo-4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 166176544
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115
tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
CID 172876603
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate (CID 177266938) is tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate is CCCCOCCN(Cc1ccc2cc(Br)oc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate?
The InChIKey is VNPRVWLGNMDWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-5-6-10-24-11-9-22(19(23)26-20(2,3)4)14-15-7-8-16-13-18(21)25-17(16)12-15/h7-8,12-13H,5-6,9-11,14H2,1-4H3.
What are the key properties of tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate?
tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate has a molecular weight of 426.35 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate is sourced from PubChem (CID 177266938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).