ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate

C17H20N2O2 — CID 794523

IUPACethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)15(13-18)12-14-6-8-16(9-7-14)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12+
InChIKeyGBAPKZNVMQWAOT-NTCAYCPXSA-N
MW284.36 g/mol
LogP3.15
Rot. Bonds4

About ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate (PubChem CID 794523) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
PubChem CID794523
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)15(13-18)12-14-6-8-16(9-7-14)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12+
InChIKeyGBAPKZNVMQWAOT-NTCAYCPXSA-N
XLogP3.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate (CID 794523) is ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate?
The InChIKey is GBAPKZNVMQWAOT-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-21-17(20)15(13-18)12-14-6-8-16(9-7-14)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12+.
What are the key properties of ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 794523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).