tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate

C22H26N4O3 — CID 118716319

IUPACtert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28)
InChIKeyJRHFOWQWUVMCHX-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate

tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate (PubChem CID 118716319) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate
PubChem CID118716319
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nametert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28)
InChIKeyJRHFOWQWUVMCHX-UHFFFAOYSA-N
XLogP3.44
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate?
The IUPAC name of tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate (CID 118716319) is tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate is CC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate?
The InChIKey is JRHFOWQWUVMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate?
tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate has a molecular weight of 394.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyano-[2-(dibenzylamino)-2-oxoethyl]amino]carbamate is sourced from PubChem (CID 118716319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).