tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate

C20H22BrN3O3 — CID 118103543

IUPACtert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nc2c(Oc3ccccc3)c(Br)ccc21
InChIInChI=1S/C20H22BrN3O3/c1-20(2,3)27-19(25)22-12-16-23-17-15(24(16)4)11-10-14(21)18(17)26-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3,(H,22,25)
InChIKeyAGZISKHGORYTNQ-UHFFFAOYSA-N
MW432.32 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate

tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate (PubChem CID 118103543) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate
PubChem CID118103543
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Nametert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nc2c(Oc3ccccc3)c(Br)ccc21
InChIInChI=1S/C20H22BrN3O3/c1-20(2,3)27-19(25)22-12-16-23-17-15(24(16)4)11-10-14(21)18(17)26-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3,(H,22,25)
InChIKeyAGZISKHGORYTNQ-UHFFFAOYSA-N
XLogP5.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823519
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
tert-butyl N-[[4-[[4-amino-2-(hydroxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
CID 164926492
tert-butyl N-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 52903782
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate
CID 107247403
tert-butyl N-[2-(4-methyl-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 123773332
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078
tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 86618646
tert-butyl N-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]carbamate
CID 113081665
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate (CID 118103543) is tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate is Cn1c(CNC(=O)OC(C)(C)C)nc2c(Oc3ccccc3)c(Br)ccc21.
What is the InChIKey of tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate?
The InChIKey is AGZISKHGORYTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-20(2,3)27-19(25)22-12-16-23-17-15(24(16)4)11-10-14(21)18(17)26-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate?
tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate has a molecular weight of 432.32 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 118103543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).