tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate

C16H22N4O3 — CID 118716318

IUPACtert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate
SMILESCN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22)
InChIKeyLHJKRUYOLRIDGD-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate

tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate (PubChem CID 118716318) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate
PubChem CID118716318
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nametert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate
SMILESCN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22)
InChIKeyLHJKRUYOLRIDGD-UHFFFAOYSA-N
XLogP1.87
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate
CID 118716319
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]carbamate
CID 18369537
tert-butyl N-((benzylcarbamoyl)methyl)carbamate
CID 10635340
N-benzyl(tert-butoxy)carbohydrazide
CID 10799067
tert-butyl N-[benzyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]carbamate
CID 90645493
N'-Benzyl-N'-(2-bromoacetyl)-hydrazinecarboxylic acid tert-butyl ester
CID 60102494
tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-oxo-4-(3-phenylpropylamino)but-2-enoyl]amino]carbamate
CID 44549909
tert-butyl N-[(2-amino-2-oxoethyl)-[(E)-4-benzamido-4-oxobut-2-enoyl]amino]carbamate
CID 45483375
tert-butyl N-[benzyl-(2-chloroacetyl)amino]carbamate
CID 90645490
tert-butyl N-[benzyl-(2-iodoacetyl)amino]carbamate
CID 90645491
N'-Acryloyl-N'-benzylhydrazinecarboxylic acid tert-butyl ester
CID 90645492
tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate
CID 2823379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate?
The IUPAC name of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate (CID 118716318) is tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate is CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate?
The InChIKey is LHJKRUYOLRIDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate?
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate has a molecular weight of 318.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-cyanoamino]carbamate is sourced from PubChem (CID 118716318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).