ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate

C20H28N2O4 — CID 102329374

IUPACethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1N/C=C(\CC)C(=O)OCC)CC
InChIInChI=1S/C20H28N2O4/c1-5-15(19(23)25-7-3)13-21-17-11-9-10-12-18(17)22-14-16(6-2)20(24)26-8-4/h9-14,21-22H,5-8H2,1-4H3/b15-13+,16-14+
InChIKeyAKSHXMBDFBGDIG-WXUKJITCSA-N
MW360.45 g/mol
LogP4.22
Rot. Bonds10

About ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate

ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate (PubChem CID 102329374) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
PubChem CID102329374
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1N/C=C(\CC)C(=O)OCC)CC
InChIInChI=1S/C20H28N2O4/c1-5-15(19(23)25-7-3)13-21-17-11-9-10-12-18(17)22-14-16(6-2)20(24)26-8-4/h9-14,21-22H,5-8H2,1-4H3/b15-13+,16-14+
InChIKeyAKSHXMBDFBGDIG-WXUKJITCSA-N
XLogP4.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate
CID 158135585
methyl 2-(anilinomethylidene)butanoate
CID 174882516
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
CID 57427552
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
carbon dioxide;ethyl (2E)-2-[(3-fluoro-4,5-dimethylanilino)methylidene]butanoate
CID 158515684
diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
CID 2322174
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate
CID 21015339
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate?
The IUPAC name of ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate (CID 102329374) is ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate.
What is the SMILES notation for ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate?
The canonical SMILES for ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate is CCOC(=O)/C(=C/Nc1ccccc1N/C=C(\CC)C(=O)OCC)CC.
What is the InChIKey of ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate?
The InChIKey is AKSHXMBDFBGDIG-WXUKJITCSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-15(19(23)25-7-3)13-21-17-11-9-10-12-18(17)22-14-16(6-2)20(24)26-8-4/h9-14,21-22H,5-8H2,1-4H3/b15-13+,16-14+.
What are the key properties of ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate?
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate has a molecular weight of 360.45 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate is sourced from PubChem (CID 102329374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).