benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate

C25H24BrN3O2 — CID 123467351

IUPACbenzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate
SMILESC=CC1CC1N(Cc1nc2c([nH]1)CCc1cc(Br)ccc1-2)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24BrN3O2/c1-2-17-13-22(17)29(25(30)31-15-16-6-4-3-5-7-16)14-23-27-21-11-8-18-12-19(26)9-10-20(18)24(21)28-23/h2-7,9-10,12,17,22H,1,8,11,13-15H2,(H,27,28)
InChIKeyBBDFANQQHBVUAN-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.65
Rot. Bonds6

About benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate

benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate (PubChem CID 123467351) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate
PubChem CID123467351
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Namebenzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate
SMILESC=CC1CC1N(Cc1nc2c([nH]1)CCc1cc(Br)ccc1-2)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24BrN3O2/c1-2-17-13-22(17)29(25(30)31-15-16-6-4-3-5-7-16)14-23-27-21-11-8-18-12-19(26)9-10-20(18)24(21)28-23/h2-7,9-10,12,17,22H,1,8,11,13-15H2,(H,27,28)
InChIKeyBBDFANQQHBVUAN-UHFFFAOYSA-N
XLogP5.65
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate with MolForge

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Related Compounds

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CID 175268961
benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate
CID 13006318
[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl] N-tert-butylcarbamate
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benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 118355004
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-benzyl-N-(3-fluoropiperidin-4-yl)carbamate
CID 68612218
benzyl N-ethyl-N-[2-(methylamino)cyclohexyl]carbamate
CID 66569376
2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66875317
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate?
The IUPAC name of benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate (CID 123467351) is benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate.
What is the SMILES notation for benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate?
The canonical SMILES for benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate is C=CC1CC1N(Cc1nc2c([nH]1)CCc1cc(Br)ccc1-2)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate?
The InChIKey is BBDFANQQHBVUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c1-2-17-13-22(17)29(25(30)31-15-16-6-4-3-5-7-16)14-23-27-21-11-8-18-12-19(26)9-10-20(18)24(21)28-23/h2-7,9-10,12,17,22H,1,8,11,13-15H2,(H,27,28).
What are the key properties of benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate?
benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate has a molecular weight of 478.39 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-N-(2-ethenylcyclopropyl)carbamate is sourced from PubChem (CID 123467351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).