[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate

C22H28BrN3O2 — CID 123199608

IUPAC[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2nc3c([nH]2)CCc2cc(Br)ccc2-3)CCCCC1
InChIInChI=1S/C22H28BrN3O2/c1-21(2,3)26-20(27)28-22(11-5-4-6-12-22)19-24-17-10-7-14-13-15(23)8-9-16(14)18(17)25-19/h8-9,13H,4-7,10-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyNDDMVKMLOFMMBB-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.62
Rot. Bonds2

About [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate

[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate (PubChem CID 123199608) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate
PubChem CID123199608
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2nc3c([nH]2)CCc2cc(Br)ccc2-3)CCCCC1
InChIInChI=1S/C22H28BrN3O2/c1-21(2,3)26-20(27)28-22(11-5-4-6-12-22)19-24-17-10-7-14-13-15(23)8-9-16(14)18(17)25-19/h8-9,13H,4-7,10-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyNDDMVKMLOFMMBB-UHFFFAOYSA-N
XLogP5.62
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate?
The IUPAC name of [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate (CID 123199608) is [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate?
The canonical SMILES for [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2nc3c([nH]2)CCc2cc(Br)ccc2-3)CCCCC1.
What is the InChIKey of [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate?
The InChIKey is NDDMVKMLOFMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-21(2,3)26-20(27)28-22(11-5-4-6-12-22)19-24-17-10-7-14-13-15(23)8-9-16(14)18(17)25-19/h8-9,13H,4-7,10-12H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate?
[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate has a molecular weight of 446.39 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate is sourced from PubChem (CID 123199608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).