tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate

C13H18BrN3O3 — CID 178109140

IUPACtert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
SMILESCNC(=O)N(NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)20-12(19)16-17(11(18)15-4)10-7-5-9(14)6-8-10/h5-8H,1-4H3,(H,15,18)(H,16,19)
InChIKeySOMXFXLIEDDMRI-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate

tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate (PubChem CID 178109140) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
PubChem CID178109140
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Nametert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
SMILESCNC(=O)N(NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)20-12(19)16-17(11(18)15-4)10-7-5-9(14)6-8-10/h5-8H,1-4H3,(H,15,18)(H,16,19)
InChIKeySOMXFXLIEDDMRI-UHFFFAOYSA-N
XLogP3.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
CID 68906286
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
CID 22041428
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 139886086
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate (CID 178109140) is tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate is CNC(=O)N(NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate?
The InChIKey is SOMXFXLIEDDMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-13(2,3)20-12(19)16-17(11(18)15-4)10-7-5-9(14)6-8-10/h5-8H,1-4H3,(H,15,18)(H,16,19).
What are the key properties of tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate?
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate has a molecular weight of 344.21 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate is sourced from PubChem (CID 178109140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).