tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate

C21H24BrN3O2 — CID 131748705

IUPACtert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESCc1ccc2nc([C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C21H24BrN3O2/c1-13-5-10-16-17(11-13)24-19(23-16)18(25-20(26)27-21(2,3)4)12-14-6-8-15(22)9-7-14/h5-11,18H,12H2,1-4H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyHOXKWVSRPFSIQR-GOSISDBHSA-N
MW430.35 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate

tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate (PubChem CID 131748705) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
PubChem CID131748705
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Nametert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
SMILESCc1ccc2nc([C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C21H24BrN3O2/c1-13-5-10-16-17(11-13)24-19(23-16)18(25-20(26)27-21(2,3)4)12-14-6-8-15(22)9-7-14/h5-11,18H,12H2,1-4H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyHOXKWVSRPFSIQR-GOSISDBHSA-N
XLogP5.44
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167244848
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
CID 86699027
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate
CID 87970143
tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
CID 69192485
2,2,2-trifluoro-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]acetamide
CID 58746696
tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
CID 118234237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate (CID 131748705) is tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate is Cc1ccc2nc([C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate?
The InChIKey is HOXKWVSRPFSIQR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-13-5-10-16-17(11-13)24-19(23-16)18(25-20(26)27-21(2,3)4)12-14-6-8-15(22)9-7-14/h5-11,18H,12H2,1-4H3,(H,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate?
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate has a molecular weight of 430.35 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 131748705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).