(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide

C15H16N2O — CID 47241354

IUPAC(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(C)c(C)c1
InChIInChI=1S/C15H16N2O/c1-4-7-17-15(18)14(10-16)9-13-6-5-11(2)12(3)8-13/h4-6,8-9H,1,7H2,2-3H3,(H,17,18)/b14-9+
InChIKeyHPLIOIRYXJJVSX-NTEUORMPSA-N
MW240.31 g/mol
LogP2.51
Rot. Bonds4

About (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 47241354) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
PubChem CID47241354
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(C)c(C)c1
InChIInChI=1S/C15H16N2O/c1-4-7-17-15(18)14(10-16)9-13-6-5-11(2)12(3)8-13/h4-6,8-9H,1,7H2,2-3H3,(H,17,18)/b14-9+
InChIKeyHPLIOIRYXJJVSX-NTEUORMPSA-N
XLogP2.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 5051965
(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
CID 9252323
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
CID 51117477
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide (CID 47241354) is (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1ccc(C)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is HPLIOIRYXJJVSX-NTEUORMPSA-N. The full InChI is InChI=1S/C15H16N2O/c1-4-7-17-15(18)14(10-16)9-13-6-5-11(2)12(3)8-13/h4-6,8-9H,1,7H2,2-3H3,(H,17,18)/b14-9+.
What are the key properties of (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 240.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 47241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).