ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate

C12H14N2O3 — CID 5085967

IUPACethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
SMILESCCOC(=O)NN=C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)14-13-9(2)11(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16)
InChIKeySERWSUACJDSGAQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.99
Rot. Bonds4

About ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate

ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate (PubChem CID 5085967) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
PubChem CID5085967
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
SMILESCCOC(=O)NN=C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)14-13-9(2)11(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16)
InChIKeySERWSUACJDSGAQ-UHFFFAOYSA-N
XLogP1.99
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino]acetamide
CID 130341387
N-[(1-oxo-1-phenylpropan-2-ylidene)amino]acetamide
CID 152519841
ethyl N-[(Z)-(2,2-dichloro-1-phenylethylidene)amino]carbamate
CID 11807913
ethyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 87901864
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
methyl (2E)-2-(ethoxycarbonylhydrazinylidene)propanoate
CID 121226690
ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate
CID 3415463
ethyl N-(1-pyridin-3-ylethylideneamino)carbamate
CID 4153346
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
ethyl N-[(Z)-[phenyl(2H-triazol-4-yl)methylidene]amino]carbamate
CID 135603518

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate?
The IUPAC name of ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate (CID 5085967) is ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate.
What is the SMILES notation for ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate?
The canonical SMILES for ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate is CCOC(=O)NN=C(C)C(=O)c1ccccc1.
What is the InChIKey of ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate?
The InChIKey is SERWSUACJDSGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-12(16)14-13-9(2)11(15)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16).
What are the key properties of ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate?
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate has a molecular weight of 234.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate is sourced from PubChem (CID 5085967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).