tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate

C21H22BrN3O2 — CID 123601774

IUPACtert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate
SMILESC#CCCN(Cc1nc2c(ccc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrN3O2/c1-5-6-11-25(20(26)27-21(2,3)4)13-18-23-17-10-7-14-12-15(22)8-9-16(14)19(17)24-18/h1,7-10,12H,6,11,13H2,2-4H3,(H,23,24)
InChIKeyOIMGJAFIXCTSAR-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate

tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate (PubChem CID 123601774) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate
PubChem CID123601774
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Nametert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate
SMILESC#CCCN(Cc1nc2c(ccc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22BrN3O2/c1-5-6-11-25(20(26)27-21(2,3)4)13-18-23-17-10-7-14-12-15(22)8-9-16(14)19(17)24-18/h1,7-10,12H,6,11,13H2,2-4H3,(H,23,24)
InChIKeyOIMGJAFIXCTSAR-UHFFFAOYSA-N
XLogP5.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate?
The IUPAC name of tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate (CID 123601774) is tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate?
The canonical SMILES for tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate is C#CCCN(Cc1nc2c(ccc3cc(Br)ccc32)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate?
The InChIKey is OIMGJAFIXCTSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-5-6-11-25(20(26)27-21(2,3)4)13-18-23-17-10-7-14-12-15(22)8-9-16(14)19(17)24-18/h1,7-10,12H,6,11,13H2,2-4H3,(H,23,24).
What are the key properties of tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate?
tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate has a molecular weight of 428.33 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-bromo-3H-benzo[e]benzimidazol-2-yl)methyl]-N-but-3-ynylcarbamate is sourced from PubChem (CID 123601774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).