tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate

C19H20BrN3O2 — CID 69192485

IUPACtert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20BrN3O2/c1-19(2,3)25-18(24)23-16(12-8-10-13(20)11-9-12)17-21-14-6-4-5-7-15(14)22-17/h4-11,16H,1-3H3,(H,21,22)(H,23,24)
InChIKeyIFZCHMPONFVOFQ-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate

tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate (PubChem CID 69192485) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
PubChem CID69192485
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Nametert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20BrN3O2/c1-19(2,3)25-18(24)23-16(12-8-10-13(20)11-9-12)17-21-14-6-4-5-7-15(14)22-17/h4-11,16H,1-3H3,(H,21,22)(H,23,24)
InChIKeyIFZCHMPONFVOFQ-UHFFFAOYSA-N
XLogP4.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1H-benzimidazol-2-yl-(2-fluorophenyl)methyl]carbamate
CID 123981706
tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 10258618
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10078188
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
CID 86699027
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylbutanamide
CID 43889826
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-bromophenyl)acetamide
CID 18116415
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
CID 131748708
[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167244848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate (CID 69192485) is tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(Br)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate?
The InChIKey is IFZCHMPONFVOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-19(2,3)25-18(24)23-16(12-8-10-13(20)11-9-12)17-21-14-6-4-5-7-15(14)22-17/h4-11,16H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate?
tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate has a molecular weight of 402.29 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate is sourced from PubChem (CID 69192485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).