ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate

C15H18N2O4 — CID 17169949

IUPACethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(OCCOC)c1
InChIInChI=1S/C15H18N2O4/c1-3-20-15(18)12(10-16)11-17-13-5-4-6-14(9-13)21-8-7-19-2/h4-6,9,11,17H,3,7-8H2,1-2H3/b12-11+
InChIKeyHQMILUGOARUXTQ-VAWYXSNFSA-N
MW290.32 g/mol
LogP2.09
Rot. Bonds8

About ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate

ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate (PubChem CID 17169949) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
PubChem CID17169949
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(OCCOC)c1
InChIInChI=1S/C15H18N2O4/c1-3-20-15(18)12(10-16)11-17-13-5-4-6-14(9-13)21-8-7-19-2/h4-6,9,11,17H,3,7-8H2,1-2H3/b12-11+
InChIKeyHQMILUGOARUXTQ-VAWYXSNFSA-N
XLogP2.09
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
CID 67474100
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate (CID 17169949) is ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(OCCOC)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate?
The InChIKey is HQMILUGOARUXTQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-20-15(18)12(10-16)11-17-13-5-4-6-14(9-13)21-8-7-19-2/h4-6,9,11,17H,3,7-8H2,1-2H3/b12-11+.
What are the key properties of ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate has a molecular weight of 290.32 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate is sourced from PubChem (CID 17169949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).