(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane

C22H22N2O5 — CID 143111807

IUPAC(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
SMILESCC.N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5.C2H6/c21-10-15(3-1-2-13-4-6-16(23)17(24)8-13)20(25)22-11-14-5-7-18-19(9-14)27-12-26-18;1-2/h1-9,23-24H,11-12H2,(H,22,25);1-2H3/b2-1+,15-3+;
InChIKeyUTKMUBPCWWRKFK-PKSDPQPESA-N
MW394.43 g/mol
LogP3.63
Rot. Bonds5

About (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane

(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane (PubChem CID 143111807) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane.

Molecular Properties

Compound Name(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
PubChem CID143111807
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
SMILESCC.N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5.C2H6/c21-10-15(3-1-2-13-4-6-16(23)17(24)8-13)20(25)22-11-14-5-7-18-19(9-14)27-12-26-18;1-2/h1-9,23-24H,11-12H2,(H,22,25);1-2H3/b2-1+,15-3+;
InChIKeyUTKMUBPCWWRKFK-PKSDPQPESA-N
XLogP3.63
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
CID 11610769
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259
CID 23521819
CID 23521819
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-2-cyano-5-(3,5-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)-N-[(3-methylphenyl)methyl]penta-2,4-dienamide;bis((2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)-N-[(4-methylphenyl)methyl]penta-2,4-dienamide);(2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide;(2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)-N-(2-phenylethyl)penta-2,4-dienamide;(2E,4E)-2-cyano-5-(3,5-dihydroxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 159399069
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane?
The IUPAC name of (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane (CID 143111807) is (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane.
What is the SMILES notation for (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane?
The canonical SMILES for (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane is CC.N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane?
The InChIKey is UTKMUBPCWWRKFK-PKSDPQPESA-N. The full InChI is InChI=1S/C20H16N2O5.C2H6/c21-10-15(3-1-2-13-4-6-16(23)17(24)8-13)20(25)22-11-14-5-7-18-19(9-14)27-12-26-18;1-2/h1-9,23-24H,11-12H2,(H,22,25);1-2H3/b2-1+,15-3+;.
What are the key properties of (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane?
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane has a molecular weight of 394.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane is sourced from PubChem (CID 143111807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).