ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate

C18H20N2O3 — CID 91541434

IUPACethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)c1ccccc1CCNc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-2-23-18(21)17(20-22)16-11-7-6-8-14(16)12-13-19-15-9-4-3-5-10-15/h3-11,17,19H,2,12-13H2,1H3
InChIKeyMEXBPDHAOQYAEE-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.71
Rot. Bonds8

About ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate

ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate (PubChem CID 91541434) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate
PubChem CID91541434
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate
SMILESCCOC(=O)C(N=O)c1ccccc1CCNc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-2-23-18(21)17(20-22)16-11-7-6-8-14(16)12-13-19-15-9-4-3-5-10-15/h3-11,17,19H,2,12-13H2,1H3
InChIKeyMEXBPDHAOQYAEE-UHFFFAOYSA-N
XLogP3.71
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate?
The IUPAC name of ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate (CID 91541434) is ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate.
What is the SMILES notation for ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate?
The canonical SMILES for ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate is CCOC(=O)C(N=O)c1ccccc1CCNc1ccccc1.
What is the InChIKey of ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate?
The InChIKey is MEXBPDHAOQYAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-23-18(21)17(20-22)16-11-7-6-8-14(16)12-13-19-15-9-4-3-5-10-15/h3-11,17,19H,2,12-13H2,1H3.
What are the key properties of ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate?
ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate has a molecular weight of 312.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-anilinoethyl)phenyl]-2-nitrosoacetate is sourced from PubChem (CID 91541434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).