ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate

C18H18N2O3 — CID 122227950

IUPACethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-23-18(22)16(19)17(21)20(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,19H,2,13H2,1H3/b19-16-
InChIKeyQKFNVOMJSKASSG-MNDPQUGUSA-N
MW310.35 g/mol
LogP2.80
Rot. Bonds6

About ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate

ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate (PubChem CID 122227950) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate
PubChem CID122227950
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-2-23-18(22)16(19)17(21)20(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,19H,2,13H2,1H3/b19-16-
InChIKeyQKFNVOMJSKASSG-MNDPQUGUSA-N
XLogP2.80
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(N-benzylanilino)-2,3-dioxopropanoate
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ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate?
The IUPAC name of ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate (CID 122227950) is ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate?
The canonical SMILES for ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate is [H]/N=C(\C(=O)OCC)C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate?
The InChIKey is QKFNVOMJSKASSG-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-23-18(22)16(19)17(21)20(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,19H,2,13H2,1H3/b19-16-.
What are the key properties of ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate?
ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate has a molecular weight of 310.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-benzylanilino)-2-imino-3-oxopropanoate is sourced from PubChem (CID 122227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).