tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate

C16H20N4O3 — CID 7228783

IUPACtert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCC(CC(=O)Nc1ccccc1C#N)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N4O3/c1-11(19-20-15(22)23-16(2,3)4)9-14(21)18-13-8-6-5-7-12(13)10-17/h5-8H,9H2,1-4H3,(H,18,21)(H,20,22)
InChIKeyIRELNYABWQDVSP-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate

tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate (PubChem CID 7228783) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate
PubChem CID7228783
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nametert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCC(CC(=O)Nc1ccccc1C#N)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N4O3/c1-11(19-20-15(22)23-16(2,3)4)9-14(21)18-13-8-6-5-7-12(13)10-17/h5-8H,9H2,1-4H3,(H,18,21)(H,20,22)
InChIKeyIRELNYABWQDVSP-UHFFFAOYSA-N
XLogP2.79
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
CID 113001850
tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
CID 4566860
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid
CID 65263681
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
2-(4-acetamidoanilino)-N-(2-cyanophenyl)acetamide
CID 109010015
N-(2-cyanophenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954791
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
6-amino-N-(2-cyanophenyl)-4,4-dimethylhexanamide
CID 65292791
2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222454

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate (CID 7228783) is tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate is CC(CC(=O)Nc1ccccc1C#N)=NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The InChIKey is IRELNYABWQDVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(19-20-15(22)23-16(2,3)4)9-14(21)18-13-8-6-5-7-12(13)10-17/h5-8H,9H2,1-4H3,(H,18,21)(H,20,22).
What are the key properties of tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate?
tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate has a molecular weight of 316.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 7228783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).