tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate

C13H19N3O3 — CID 22419684

IUPACtert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
SMILESCN(N)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-10-7-5-9(6-8-10)11(17)16(4)14/h5-8H,14H2,1-4H3,(H,15,18)
InChIKeyDGJKTLZZYARDLX-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate (PubChem CID 22419684) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
PubChem CID22419684
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
SMILESCN(N)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-10-7-5-9(6-8-10)11(17)16(4)14/h5-8H,14H2,1-4H3,(H,15,18)
InChIKeyDGJKTLZZYARDLX-UHFFFAOYSA-N
XLogP1.98
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9374645
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
tert-butyl N-[4-(4-acetylphenyl)sulfanylphenyl]carbamate
CID 134492131
tert-butyl N-[4-[carbonochloridoyl(methyl)amino]phenyl]carbamate
CID 14349632
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate (CID 22419684) is tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate is CN(N)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate?
The InChIKey is DGJKTLZZYARDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-10-7-5-9(6-8-10)11(17)16(4)14/h5-8H,14H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate has a molecular weight of 265.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 22419684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).