tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate

C22H24BrN3O4 — CID 139423241

IUPACtert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NC(=O)c2cccc(NC(=O)/C=C/CBr)c2)c1
InChIInChI=1S/C22H24BrN3O4/c1-22(2,3)30-21(29)26-18-10-5-9-17(14-18)25-20(28)15-7-4-8-16(13-15)24-19(27)11-6-12-23/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/b11-6+
InChIKeyFWZLKSPQSZJRHS-IZZDOVSWSA-N
MW474.36 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate

tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate (PubChem CID 139423241) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate
PubChem CID139423241
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC Nametert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NC(=O)c2cccc(NC(=O)/C=C/CBr)c2)c1
InChIInChI=1S/C22H24BrN3O4/c1-22(2,3)30-21(29)26-18-10-5-9-17(14-18)25-20(28)15-7-4-8-16(13-15)24-19(27)11-6-12-23/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/b11-6+
InChIKeyFWZLKSPQSZJRHS-IZZDOVSWSA-N
XLogP5.18
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
CID 139196938
tert-butyl N-[3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenyl]carbamate
CID 9191948
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[3-[(3-pyridin-4-yloxyphenyl)carbamoyl]phenyl]carbamate
CID 157042654
tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate
CID 46612905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate (CID 139423241) is tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(NC(=O)c2cccc(NC(=O)/C=C/CBr)c2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate?
The InChIKey is FWZLKSPQSZJRHS-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H24BrN3O4/c1-22(2,3)30-21(29)26-18-10-5-9-17(14-18)25-20(28)15-7-4-8-16(13-15)24-19(27)11-6-12-23/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)/b11-6+.
What are the key properties of tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate has a molecular weight of 474.36 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[[(E)-4-bromobut-2-enoyl]amino]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 139423241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).