methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate

C15H18N2O3 — CID 17138343

IUPACmethyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H18N2O3/c1-11(2)10-20-14-6-4-13(5-7-14)17-9-12(8-16)15(18)19-3/h4-7,9,11,17H,10H2,1-3H3/b12-9+
InChIKeySSRUZOSENIRJDI-FMIVXFBMSA-N
MW274.32 g/mol
LogP2.71
Rot. Bonds6

About methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate

methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate (PubChem CID 17138343) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
PubChem CID17138343
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H18N2O3/c1-11(2)10-20-14-6-4-13(5-7-14)17-9-12(8-16)15(18)19-3/h4-7,9,11,17H,10H2,1-3H3/b12-9+
InChIKeySSRUZOSENIRJDI-FMIVXFBMSA-N
XLogP2.71
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate
CID 19629064
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylpropyl)prop-2-enamide
CID 108832911
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 773438

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate (CID 17138343) is methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate is COC(=O)/C(C#N)=C/Nc1ccc(OCC(C)C)cc1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate?
The InChIKey is SSRUZOSENIRJDI-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(2)10-20-14-6-4-13(5-7-14)17-9-12(8-16)15(18)19-3/h4-7,9,11,17H,10H2,1-3H3/b12-9+.
What are the key properties of methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate?
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate is sourced from PubChem (CID 17138343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).