ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate

C12H16N2O2 — CID 70578959

IUPACethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)NCc1ccncc1
InChIInChI=1S/C12H16N2O2/c1-3-16-12(15)8-10(2)14-9-11-4-6-13-7-5-11/h4-8,14H,3,9H2,1-2H3/b10-8-
InChIKeyVHTOBQABGQTWOX-NTMALXAHSA-N
MW220.27 g/mol
LogP1.64
Rot. Bonds5

About ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate

ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate (PubChem CID 70578959) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate
PubChem CID70578959
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)NCc1ccncc1
InChIInChI=1S/C12H16N2O2/c1-3-16-12(15)8-10(2)14-9-11-4-6-13-7-5-11/h4-8,14H,3,9H2,1-2H3/b10-8-
InChIKeyVHTOBQABGQTWOX-NTMALXAHSA-N
XLogP1.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate (CID 70578959) is ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate is CCOC(=O)/C=C(/C)NCc1ccncc1.
What is the InChIKey of ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate?
The InChIKey is VHTOBQABGQTWOX-NTMALXAHSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-16-12(15)8-10(2)14-9-11-4-6-13-7-5-11/h4-8,14H,3,9H2,1-2H3/b10-8-.
What are the key properties of ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate?
ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate is sourced from PubChem (CID 70578959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).