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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(7-bromo-3H-benzo[e]benzimidazol-2-yl)ethyl]-N-(2,3-dimethylcyclopropyl)carbamate
CID 123381445
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
tert-butyl N-[(4-amino-7-bromo-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
CID 162153556
tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 89467373
tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 123310590
methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate
CID 90737877
tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
CID 91066797
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
CID 174579707
CID 123483592
CID 123483592
methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134270523
5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate
CID 141255641
tert-butyl 5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-1-methyl-4-thia-2-azatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 123601209

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).