ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate

C22H24N2O2 — CID 134921737

IUPACethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate
SMILESCCOC(=O)C(=C=NC(C)(C)C)/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-5-26-21(25)19(16-23-22(2,3)4)20(17-12-8-6-9-13-17)24-18-14-10-7-11-15-18/h6-15H,5H2,1-4H3/b24-20-
InChIKeyGCQBMHBXLHOLFH-GFMRDNFCSA-N
MW348.45 g/mol
LogP4.77
Rot. Bonds5

About ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate

ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate (PubChem CID 134921737) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate
PubChem CID134921737
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate
SMILESCCOC(=O)C(=C=NC(C)(C)C)/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-5-26-21(25)19(16-23-22(2,3)4)20(17-12-8-6-9-13-17)24-18-14-10-7-11-15-18/h6-15H,5H2,1-4H3/b24-20-
InChIKeyGCQBMHBXLHOLFH-GFMRDNFCSA-N
XLogP4.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,2-difluoro-3-phenyl-3-phenyliminopropanoate
CID 177849746
Methyl ((phenyl)imino)(phenyl)acetate
CID 11390792
Ethyl 2-phenyliminocyclohexane-1-carboxylate
CID 12779832
Methyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 20342321
Propyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 20342411
Ethyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 54243496
Ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
CID 91455639
Ethyl 2-(4-fluorophenyl)imino-2-phenylacetate
CID 92011146
Methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate
CID 134465852
Ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 142337616
Methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate
CID 166063338
Methyl 2-phenyl-3-[2-(trifluoromethyl)phenyl]iminoprop-2-enoate
CID 175332907

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate?
The IUPAC name of ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate (CID 134921737) is ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate?
The canonical SMILES for ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate is CCOC(=O)C(=C=NC(C)(C)C)/C(=N\c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate?
The InChIKey is GCQBMHBXLHOLFH-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-5-26-21(25)19(16-23-22(2,3)4)20(17-12-8-6-9-13-17)24-18-14-10-7-11-15-18/h6-15H,5H2,1-4H3/b24-20-.
What are the key properties of ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate?
ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate has a molecular weight of 348.45 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butylimino-2-(C,N-diphenylcarbonimidoyl)prop-2-enoate is sourced from PubChem (CID 134921737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).