tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate

C18H27N3O3 — CID 4566860

IUPACtert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
SMILESCC(CC(=O)Nc1ccc(C(C)C)cc1)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)14-7-9-15(10-8-14)19-16(22)11-13(3)20-21-17(23)24-18(4,5)6/h7-10,12H,11H2,1-6H3,(H,19,22)(H,21,23)
InChIKeyPBFKCLOCFXBGFY-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate

tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate (PubChem CID 4566860) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
PubChem CID4566860
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
SMILESCC(CC(=O)Nc1ccc(C(C)C)cc1)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)14-7-9-15(10-8-14)19-16(22)11-13(3)20-21-17(23)24-18(4,5)6/h7-10,12H,11H2,1-6H3,(H,19,22)(H,21,23)
InChIKeyPBFKCLOCFXBGFY-UHFFFAOYSA-N
XLogP4.04
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
(3Z)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(4-propan-2-ylphenyl)butanamide
CID 171982393
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 139981107
2-[(2-methylpropan-2-yl)oxy]-N-(4-propan-2-ylphenyl)acetamide
CID 112604884
2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 6109714
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate
CID 140870852
2-iodo-N-(4-propan-2-ylphenyl)acetamide
CID 60723215
tert-butyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 124927744
3-amino-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 64683934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate (CID 4566860) is tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate is CC(CC(=O)Nc1ccc(C(C)C)cc1)=NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate?
The InChIKey is PBFKCLOCFXBGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)14-7-9-15(10-8-14)19-16(22)11-13(3)20-21-17(23)24-18(4,5)6/h7-10,12H,11H2,1-6H3,(H,19,22)(H,21,23).
What are the key properties of tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate?
tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate has a molecular weight of 333.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate is sourced from PubChem (CID 4566860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).