ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate

C19H23NO2 — CID 134836548

IUPACethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate
SMILESC=C(C1=CCCCC1)/C(C(=O)OCC)=C(/N)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-22-19(21)17(14(2)15-10-6-4-7-11-15)18(20)16-12-8-5-9-13-16/h5,8-10,12-13H,2-4,6-7,11,20H2,1H3/b18-17-
InChIKeyZLGJGNLCKDWSJG-ZCXUNETKSA-N
MW297.40 g/mol
LogP3.98
Rot. Bonds5

About ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate

ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate (PubChem CID 134836548) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate
PubChem CID134836548
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate
SMILESC=C(C1=CCCCC1)/C(C(=O)OCC)=C(/N)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-22-19(21)17(14(2)15-10-6-4-7-11-15)18(20)16-12-8-5-9-13-16/h5,8-10,12-13H,2-4,6-7,11,20H2,1H3/b18-17-
InChIKeyZLGJGNLCKDWSJG-ZCXUNETKSA-N
XLogP3.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate?
The IUPAC name of ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate (CID 134836548) is ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate.
What is the SMILES notation for ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate?
The canonical SMILES for ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate is C=C(C1=CCCCC1)/C(C(=O)OCC)=C(/N)c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate?
The InChIKey is ZLGJGNLCKDWSJG-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-22-19(21)17(14(2)15-10-6-4-7-11-15)18(20)16-12-8-5-9-13-16/h5,8-10,12-13H,2-4,6-7,11,20H2,1H3/b18-17-.
What are the key properties of ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate?
ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate has a molecular weight of 297.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[amino(phenyl)methylidene]-3-(cyclohexen-1-yl)but-3-enoate is sourced from PubChem (CID 134836548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).