tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate

C19H31N5O4 — CID 158592393

IUPACtert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate
SMILESCN(N)C(=O)OC(C)(C)C.CN(Nc1ccccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O2.C6H14N2O2/c1-13(2,3)18-12(17)16(4)15-11-8-6-5-7-10(11)9-14;1-6(2,3)10-5(9)8(4)7/h5-8,15H,1-4H3;7H2,1-4H3
InChIKeyHUPIOLYGYHMJDT-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate

tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate (PubChem CID 158592393) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate
PubChem CID158592393
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Nametert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate
SMILESCN(N)C(=O)OC(C)(C)C.CN(Nc1ccccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17N3O2.C6H14N2O2/c1-13(2,3)18-12(17)16(4)15-11-8-6-5-7-10(11)9-14;1-6(2,3)10-5(9)8(4)7/h5-8,15H,1-4H3;7H2,1-4H3
InChIKeyHUPIOLYGYHMJDT-UHFFFAOYSA-N
XLogP3.48
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate
CID 107444554
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
(2-cyanophenyl)urea
CID 13155570
tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
CID 67667245
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168542700
tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 7228783
N'-tert-butyl-N-(2-cyanophenyl)oxamide
CID 44997713
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521037
6-amino-N-(2-cyanophenyl)-4,4-dimethylhexanamide
CID 65292791
tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526436
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate?
The IUPAC name of tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate (CID 158592393) is tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate is CN(N)C(=O)OC(C)(C)C.CN(Nc1ccccc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate?
The InChIKey is HUPIOLYGYHMJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C6H14N2O2/c1-13(2,3)18-12(17)16(4)15-11-8-6-5-7-10(11)9-14;1-6(2,3)10-5(9)8(4)7/h5-8,15H,1-4H3;7H2,1-4H3.
What are the key properties of tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate?
tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate has a molecular weight of 393.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate is sourced from PubChem (CID 158592393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).