ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate

C18H19IN2O2 — CID 134873071

IUPACethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate
SMILESCCOC(=O)C(C)/C(=N/c1ccccc1I)Nc1ccccc1
InChIInChI=1S/C18H19IN2O2/c1-3-23-18(22)13(2)17(20-14-9-5-4-6-10-14)21-16-12-8-7-11-15(16)19/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyNALZODCCNHDUPQ-UHFFFAOYSA-N
MW422.27 g/mol
LogP4.63
Rot. Bonds5

About ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate

ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate (PubChem CID 134873071) has the molecular formula C18H19IN2O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate
PubChem CID134873071
Molecular FormulaC18H19IN2O2
Molecular Weight422.27 g/mol
Exact Mass422.05
IUPAC Nameethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate
SMILESCCOC(=O)C(C)/C(=N/c1ccccc1I)Nc1ccccc1
InChIInChI=1S/C18H19IN2O2/c1-3-23-18(22)13(2)17(20-14-9-5-4-6-10-14)21-16-12-8-7-11-15(16)19/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyNALZODCCNHDUPQ-UHFFFAOYSA-N
XLogP4.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate?
The IUPAC name of ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate (CID 134873071) is ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate.
What is the SMILES notation for ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate?
The canonical SMILES for ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate is CCOC(=O)C(C)/C(=N/c1ccccc1I)Nc1ccccc1.
What is the InChIKey of ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate?
The InChIKey is NALZODCCNHDUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O2/c1-3-23-18(22)13(2)17(20-14-9-5-4-6-10-14)21-16-12-8-7-11-15(16)19/h4-13H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate?
ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate has a molecular weight of 422.27 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-3-(2-iodophenyl)imino-2-methylpropanoate is sourced from PubChem (CID 134873071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).