(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide

C17H16N2O2 — CID 9334013

IUPAC(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1c(CC)oc2ccccc12
InChIInChI=1S/C17H16N2O2/c1-3-9-19-17(20)12(11-18)10-14-13-7-5-6-8-16(13)21-15(14)4-2/h3,5-8,10H,1,4,9H2,2H3,(H,19,20)/b12-10+
InChIKeyYOYFKCBNHDZPED-ZRDIBKRKSA-N
MW280.33 g/mol
LogP3.20
Rot. Bonds5

About (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide (PubChem CID 9334013) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide
PubChem CID9334013
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1c(CC)oc2ccccc12
InChIInChI=1S/C17H16N2O2/c1-3-9-19-17(20)12(11-18)10-14-13-7-5-6-8-16(13)21-15(14)4-2/h3,5-8,10H,1,4,9H2,2H3,(H,19,20)/b12-10+
InChIKeyYOYFKCBNHDZPED-ZRDIBKRKSA-N
XLogP3.20
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 9334274
(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-prop-2-enylprop-2-enamide
CID 2688723
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
2-cyano-3-(5-phenylfuran-2-yl)-N-prop-2-enylprop-2-enamide
CID 4710196
2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
(E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 51250724
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide (CID 9334013) is (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1c(CC)oc2ccccc12.
What is the InChIKey of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide?
The InChIKey is YOYFKCBNHDZPED-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-3-9-19-17(20)12(11-18)10-14-13-7-5-6-8-16(13)21-15(14)4-2/h3,5-8,10H,1,4,9H2,2H3,(H,19,20)/b12-10+.
What are the key properties of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide has a molecular weight of 280.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 9334013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).