tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate

C18H26BrN3O2 — CID 178001622

IUPACtert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)CC(NC(=O)OC(C)(C)C)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C18H26BrN3O2/c1-17(2,3)10-14(22-16(23)24-18(4,5)6)15-20-12-8-7-11(19)9-13(12)21-15/h7-9,14H,10H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyZQLWAFCVSFBZSA-UHFFFAOYSA-N
MW396.33 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate

tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate (PubChem CID 178001622) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
PubChem CID178001622
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC Nametert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)CC(NC(=O)OC(C)(C)C)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C18H26BrN3O2/c1-17(2,3)10-14(22-16(23)24-18(4,5)6)15-20-12-8-7-11(19)9-13(12)21-15/h7-9,14H,10H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyZQLWAFCVSFBZSA-UHFFFAOYSA-N
XLogP5.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
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
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
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
tert-butyl N-[1-(4,5-dimethyl-1H-imidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 102970150
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
CID 69192485
tert-butyl N-[(1R)-3-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]butyl]carbamate
CID 140809606
tert-butyl N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]propyl]carbamate
CID 87779544
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
CID 131748708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate (CID 178001622) is tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate is CC(C)(C)CC(NC(=O)OC(C)(C)C)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate?
The InChIKey is ZQLWAFCVSFBZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2/c1-17(2,3)10-14(22-16(23)24-18(4,5)6)15-20-12-8-7-11(19)9-13(12)21-15/h7-9,14H,10H2,1-6H3,(H,20,21)(H,22,23).
What are the key properties of tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate?
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate has a molecular weight of 396.33 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate is sourced from PubChem (CID 178001622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).