ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate

C17H17N3O2 — CID 133323508

IUPACethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNc1ccc(C#N)cn1)c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)15(14-6-4-3-5-7-14)12-20-16-9-8-13(10-18)11-19-16/h3-9,11,15H,2,12H2,1H3,(H,19,20)
InChIKeyQWGOWLKPMLYQMQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.71
Rot. Bonds6

About ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate

ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate (PubChem CID 133323508) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate
PubChem CID133323508
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNc1ccc(C#N)cn1)c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)15(14-6-4-3-5-7-14)12-20-16-9-8-13(10-18)11-19-16/h3-9,11,15H,2,12H2,1H3,(H,19,20)
InChIKeyQWGOWLKPMLYQMQ-UHFFFAOYSA-N
XLogP2.71
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate?
The IUPAC name of ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate (CID 133323508) is ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate?
The canonical SMILES for ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate is CCOC(=O)C(CNc1ccc(C#N)cn1)c1ccccc1.
What is the InChIKey of ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate?
The InChIKey is QWGOWLKPMLYQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-22-17(21)15(14-6-4-3-5-7-14)12-20-16-9-8-13(10-18)11-19-16/h3-9,11,15H,2,12H2,1H3,(H,19,20).
What are the key properties of ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate?
ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate has a molecular weight of 295.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyano-2-pyridinyl)amino]-2-phenylpropanoate is sourced from PubChem (CID 133323508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).