ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate

C20H21ClN2O3 — CID 91103659

IUPACethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/CCNc1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-2-26-20(25)17(19(24)16-10-6-7-11-18(16)21)14-22-12-13-23-15-8-4-3-5-9-15/h3-11,14,17,23H,2,12-13H2,1H3/b22-14+
InChIKeyBBJYVGUUODTCJU-HYARGMPZSA-N
MW372.85 g/mol
LogP3.88
Rot. Bonds9

About ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate

ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate (PubChem CID 91103659) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
PubChem CID91103659
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Nameethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/CCNc1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-2-26-20(25)17(19(24)16-10-6-7-11-18(16)21)14-22-12-13-23-15-8-4-3-5-9-15/h3-11,14,17,23H,2,12-13H2,1H3/b22-14+
InChIKeyBBJYVGUUODTCJU-HYARGMPZSA-N
XLogP3.88
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
CID 91126025
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
ethyl 3-anilinopropanoate
CID 10910393
methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate
CID 105488730
ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
CID 91148062
ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate
CID 91541434
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
ethyl 2-(3-chloro-2-fluorobenzoyl)-3-methylbutanoate
CID 64717393
ethyl 2-(3-chloro-2-fluorophenoxy)-2-fluoroacetate
CID 116688472
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
2-anilino-1-(2-chlorophenyl)ethanone
CID 116555252
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate (CID 91103659) is ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate is CCOC(=O)C(/C=N/CCNc1ccccc1)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
The InChIKey is BBJYVGUUODTCJU-HYARGMPZSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-2-26-20(25)17(19(24)16-10-6-7-11-18(16)21)14-22-12-13-23-15-8-4-3-5-9-15/h3-11,14,17,23H,2,12-13H2,1H3/b22-14+.
What are the key properties of ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate?
ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate has a molecular weight of 372.85 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 91103659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).