tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate

C14H21N3O3 — CID 137221569

IUPACtert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate
SMILESCCO/C(=N/Nc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-5-19-12(15-13(18)20-14(2,3)4)17-16-11-9-7-6-8-10-11/h6-10,16H,5H2,1-4H3,(H,15,17,18)
InChIKeyPZZMDJBWRIMVRD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate

tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate (PubChem CID 137221569) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate
PubChem CID137221569
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate
SMILESCCO/C(=N/Nc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-5-19-12(15-13(18)20-14(2,3)4)17-16-11-9-7-6-8-10-11/h6-10,16H,5H2,1-4H3,(H,15,17,18)
InChIKeyPZZMDJBWRIMVRD-UHFFFAOYSA-N
XLogP2.93
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(anilinomethyl)carbamate
CID 87555144
ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639947
ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639648
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
CID 175490254
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-(3-anilinobutanoyl)carbamate
CID 11608842
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate (CID 137221569) is tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate is CCO/C(=N/Nc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate?
The InChIKey is PZZMDJBWRIMVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-19-12(15-13(18)20-14(2,3)4)17-16-11-9-7-6-8-10-11/h6-10,16H,5H2,1-4H3,(H,15,17,18).
What are the key properties of tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate?
tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate is sourced from PubChem (CID 137221569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).