ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate

C18H18N2O2 — CID 101492023

IUPACethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate
SMILESC=C(/C(C(=O)OCC)=C(\N)c1cccnc1)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-3-22-18(21)16(13(2)14-8-5-4-6-9-14)17(19)15-10-7-11-20-12-15/h4-12H,2-3,19H2,1H3/b17-16+
InChIKeyMMBGNPAYFMQFDF-WUKNDPDISA-N
MW294.35 g/mol
LogP3.03
Rot. Bonds5

About ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate

ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate (PubChem CID 101492023) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate
PubChem CID101492023
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate
SMILESC=C(/C(C(=O)OCC)=C(\N)c1cccnc1)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-3-22-18(21)16(13(2)14-8-5-4-6-9-14)17(19)15-10-7-11-20-12-15/h4-12H,2-3,19H2,1H3/b17-16+
InChIKeyMMBGNPAYFMQFDF-WUKNDPDISA-N
XLogP3.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate?
The IUPAC name of ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate (CID 101492023) is ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate.
What is the SMILES notation for ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate?
The canonical SMILES for ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate is C=C(/C(C(=O)OCC)=C(\N)c1cccnc1)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate?
The InChIKey is MMBGNPAYFMQFDF-WUKNDPDISA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-22-18(21)16(13(2)14-8-5-4-6-9-14)17(19)15-10-7-11-20-12-15/h4-12H,2-3,19H2,1H3/b17-16+.
What are the key properties of ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate?
ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate has a molecular weight of 294.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate is sourced from PubChem (CID 101492023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).