(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C22H20N2O4 — CID 24582628

IUPAC(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C/c2cc3ccccc3o2)cc1OC
InChIInChI=1S/C22H20N2O4/c1-26-20-8-7-15(11-21(20)27-2)9-10-24-22(25)17(14-23)13-18-12-16-5-3-4-6-19(16)28-18/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)/b17-13+
InChIKeyMQODOVINJPOIDA-GHRIWEEISA-N
MW376.41 g/mol
LogP3.72
Rot. Bonds7

About (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 24582628) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID24582628
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C/c2cc3ccccc3o2)cc1OC
InChIInChI=1S/C22H20N2O4/c1-26-20-8-7-15(11-21(20)27-2)9-10-24-22(25)17(14-23)13-18-12-16-5-3-4-6-19(16)28-18/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)/b17-13+
InChIKeyMQODOVINJPOIDA-GHRIWEEISA-N
XLogP3.72
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.72
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

(E)-3-(1-benzofuran-2-yl)-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24582653
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-ylprop-2-enamide
CID 108836217
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 24582628) is (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C/c2cc3ccccc3o2)cc1OC.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is MQODOVINJPOIDA-GHRIWEEISA-N. The full InChI is InChI=1S/C22H20N2O4/c1-26-20-8-7-15(11-21(20)27-2)9-10-24-22(25)17(14-23)13-18-12-16-5-3-4-6-19(16)28-18/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)/b17-13+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 376.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 24582628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).